4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid

C30H31N3O8S — CID 69261523

IUPAC4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N(CC(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C30H31N3O8S/c31-24(30(40)41)14-15-26(34)32-25(28(37)33(16-27(35)36)23-4-2-1-3-5-23)18-42-17-19-6-8-20(9-7-19)21-10-12-22(13-11-21)29(38)39/h1-13,24-25H,14-18,31H2,(H,32,34)(H,35,36)(H,38,39)(H,40,41)/t24-,25-/m0/s1
InChIKeyLWXJAXFSASTDDC-DQEYMECFSA-N
MW593.66 g/mol
LogP3.08
Rot. Bonds15

About 4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid

4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid (PubChem CID 69261523) has the molecular formula C30H31N3O8S and a molecular weight of 593.66 g/mol. Its IUPAC name is 4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid
PubChem CID69261523
Molecular FormulaC30H31N3O8S
Molecular Weight593.66 g/mol
Exact Mass593.18
IUPAC Name4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N(CC(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C30H31N3O8S/c31-24(30(40)41)14-15-26(34)32-25(28(37)33(16-27(35)36)23-4-2-1-3-5-23)18-42-17-19-6-8-20(9-7-19)21-10-12-22(13-11-21)29(38)39/h1-13,24-25H,14-18,31H2,(H,32,34)(H,35,36)(H,38,39)(H,40,41)/t24-,25-/m0/s1
InChIKeyLWXJAXFSASTDDC-DQEYMECFSA-N
XLogP3.08
TPSA187.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid (CID 69261523) is 4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid is N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N(CC(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of 4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid?
The InChIKey is LWXJAXFSASTDDC-DQEYMECFSA-N. The full InChI is InChI=1S/C30H31N3O8S/c31-24(30(40)41)14-15-26(34)32-25(28(37)33(16-27(35)36)23-4-2-1-3-5-23)18-42-17-19-6-8-20(9-7-19)21-10-12-22(13-11-21)29(38)39/h1-13,24-25H,14-18,31H2,(H,32,34)(H,35,36)(H,38,39)(H,40,41)/t24-,25-/m0/s1.
What are the key properties of 4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid?
4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid has a molecular weight of 593.66 g/mol, XLogP of 3.08, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid is sourced from PubChem (CID 69261523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).