2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid

C27H27N3O6S — CID 19022732

IUPAC2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)C(CSC(=O)c1cccnc1)Cc1ccccc1)(Nc1ccccc1)C(=O)O
InChIInChI=1S/C27H27N3O6S/c31-23(32)13-14-27(26(35)36,29-22-11-5-2-6-12-22)30-24(33)21(16-19-8-3-1-4-9-19)18-37-25(34)20-10-7-15-28-17-20/h1-12,15,17,21,29H,13-14,16,18H2,(H,30,33)(H,31,32)(H,35,36)
InChIKeyAMDAGZUVLJSQFC-UHFFFAOYSA-N
MW521.60 g/mol
LogP3.69
Rot. Bonds13

About 2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid

2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid (PubChem CID 19022732) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid
PubChem CID19022732
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)C(CSC(=O)c1cccnc1)Cc1ccccc1)(Nc1ccccc1)C(=O)O
InChIInChI=1S/C27H27N3O6S/c31-23(32)13-14-27(26(35)36,29-22-11-5-2-6-12-22)30-24(33)21(16-19-8-3-1-4-9-19)18-37-25(34)20-10-7-15-28-17-20/h1-12,15,17,21,29H,13-14,16,18H2,(H,30,33)(H,31,32)(H,35,36)
InChIKeyAMDAGZUVLJSQFC-UHFFFAOYSA-N
XLogP3.69
TPSA145.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid
CID 54107615
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate
CID 54453578
methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate
CID 54562179
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 19604201
butanedioic acid;pyridine-3-carboxamide
CID 159465776
S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate
CID 20540920
S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
CID 12962730
N-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]phenyl]pyridine-3-carboxamide
CID 131941265
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]pyridine-3-carboxamide
CID 45371355
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
CID 141048608
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902

Frequently Asked Questions

What is the IUPAC name of 2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid?
The IUPAC name of 2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid (CID 19022732) is 2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)C(CSC(=O)c1cccnc1)Cc1ccccc1)(Nc1ccccc1)C(=O)O.
What is the InChIKey of 2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid?
The InChIKey is AMDAGZUVLJSQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c31-23(32)13-14-27(26(35)36,29-22-11-5-2-6-12-22)30-24(33)21(16-19-8-3-1-4-9-19)18-37-25(34)20-10-7-15-28-17-20/h1-12,15,17,21,29H,13-14,16,18H2,(H,30,33)(H,31,32)(H,35,36).
What are the key properties of 2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid?
2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid has a molecular weight of 521.60 g/mol, XLogP of 3.69, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19022732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).