Name: Name:1-Pyrrolidinecarboxylic acid, 2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-, 1-[(4-nitrophenyl)methyl] ester, (2S,4S)-
Brand: Angene
SKU: AG00288N
Rating: 90 (10 reviews)

1-Pyrrolidinecarboxylic acid, 2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-, 1-[(4-nitrophenyl)methyl] ester, (2S,4S)-

CAS No.:

202467-69-4

Catalog Number:

AG00288N

Molecular Formula:

C20H19N3O7S

Molecular Weight:

445.4458

Catalog Number:

AG00288N

Chemical Name:

1-Pyrrolidinecarboxylic acid, 2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-, 1-[(4-nitrophenyl)methyl] ester, (2S,4S)-

CAS Number:

202467-69-4

Molecular Formula:

C20H19N3O7S

Molecular Weight:

445.4458

MDL Number:

MFCD09263754

IUPAC Name:

3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid

InChI:

InChI=1S/C20H19N3O7S/c24-18(21-14-3-1-2-13(8-14)19(25)26)17-9-16(31)10-22(17)20(27)30-11-12-4-6-15(7-5-12)23(28)29/h1-8,16-17,31H,9-11H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1

InChI Key:

RTQKWWOSWDCUMA-IRXDYDNUSA-N

SMILES:

S[C@@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)C(=O)O)C(=O)OCc1ccc(cc1)[N+](=O)[O-]

EC Number:

606-474-0

Complexity:

693

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

445.094g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

445.446g/mol

Monoisotopic Mass:

445.094g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

143A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.4