DBCO acid 4 - CAS 1618102-42-3

Catalog:	BB054505
Product Name:	DBCO acid 4
CAS:	1618102-42-3
Synonyms:	ADIBO-acid; DBCO-(CH2)2-NH2-CO-(CH2)2COOH

Technical Data

Computed Properties

IUPAC Name:	4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-4-oxobutanoic acid
Description:	An intermidate used for antibody-drug conjugates.
Molecular Weight:	376.41
Molecular Formula:	C22H20N2O4
Canonical SMILES:	C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCC(=O)O
InChI:	InChI=1S/C22H20N2O4/c25-20(11-12-22(27)28)23-14-13-21(26)24-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-19(17)24/h1-8H,11-15H2,(H,23,25)(H,27,28)
InChI Key:	JJGPKMDKBAMLRN-UHFFFAOYSA-N
Purity:	98%

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

Nitrogen Compounds

[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[5724-76-5]
3-(2,5-Dioxopyrrolidin-1-yl)propionic acid
[1354706-05-0]
3-Bromo-1-ethyl-5-methyl-1H-pyrazole
[150517-77-4]
3-Fluoro-5-(trifluoromethyl)benzylamine

Oxygen Compounds

[1053656-74-8]
10-(2-Tetrahydropyranyloxy)-8-decynoic acid
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[1011396-69-2]
2,2-Difluoro-N-(4-methoxy-3-(methoxymethyl)benzyl)ethanamine
[2960-93-2]
2,2'-Dimethoxy-1,1'-binaphthalene
[56517-33-0]
2-Bromo-4-isopropoxy-5-methoxybenzaldehyde
[24550-39-8]
3-[(4-Chlorobenzyl)oxy]benzaldehyde

Complexity:	662
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	376.14230712
Formal Charge:	0
Heavy Atom Count:	28
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	376.14230712
Rotatable Bond Count:	6
Topological Polar Surface Area:	86.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6