(4S)-1-(1,3-Benzodioxol-5-ylmethyl)-4-[(3,3-dimethyl-1-oxobutyl)[(3-methoxyphenyl)methyl]amino]-L-proline - CAS 334999-53-0

Catalog:	BB061612
Product Name:	(4S)-1-(1,3-Benzodioxol-5-ylmethyl)-4-[(3,3-dimethyl-1-oxobutyl)[(3-methoxyphenyl)methyl]amino]-L-proline
CAS:	334999-53-0
Synonyms:	(4S)-1-(1,3-Benzodioxol-5-ylmethyl)-4-[(3,3-dimethyl-1-oxobutyl)[(3-methoxyphenyl)methyl]amino]-L-proline; (2S,4S)-1-(1,3-Benzodioxol-5-ylmethyl)-4-[3,3-dimethylbutanoyl-[(3-methoxyphenyl)methyl]amino]pyrrolidine-2-carboxylic acid; (2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,3-dimethylbutanoyl)(3-methoxybenzyl)amino]tetrahydro-1H-2-pyrrolecarboxylic acid; (2S,4S)-1-(Benzo[d][1,3]dioxol-5-ylmethyl)-4-(N-(3-methoxybenzyl)-3,3-dimethylbutanamido)pyrrolidine-2-carboxylic acid; (4S)-1-[(2H-1,3-Benzodioxol-5-yl)methyl]-4-{(3,3-dimethylbutanoyl)[(3-methoxyphenyl)methyl]amino}-L-proline

Technical Data

IUPAC Name:	(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[3,3-dimethylbutanoyl-[(3-methoxyphenyl)methyl]amino]pyrrolidine-2-carboxylic acid
Molecular Weight:	482.57
Molecular Formula:	C27H34N2O6
Canonical SMILES:	CC(C)(C)CC(=O)N(CC1=CC(=CC=C1)OC)C2CC(N(C2)CC3=CC4=C(C=C3)OCO4)C(=O)O
InChI:	InChI=1S/C27H34N2O6/c1-27(2,3)13-25(30)29(15-18-6-5-7-21(10-18)33-4)20-12-22(26(31)32)28(16-20)14-19-8-9-23-24(11-19)35-17-34-23/h5-11,20,22H,12-17H2,1-4H3,(H,31,32)/t20-,22-/m0/s1
InChI Key:	QCZCVUBJYKQGOQ-UNMCSNQZSA-N
Melting Point:	>95°C (dec.)
Solubility:	Chloroform, Methanol
Appearance:	White to Off-White Solid

Complexity:	740
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	482.24168681
Formal Charge:	0
Heavy Atom Count:	35
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	482.24168681
Rotatable Bond Count:	9
Topological Polar Surface Area:	88.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7