(3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid

C24H25N3O6S — CID 91242911

IUPAC(3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid
SMILESCOc1cc(OC)cc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3ccccc3S)c2=O)c1
InChIInChI=1S/C24H25N3O6S/c1-32-17-10-16(11-18(12-17)33-2)20(13-22(28)29)26-24(31)25-19-7-5-9-27(23(19)30)14-15-6-3-4-8-21(15)34/h3-12,20,34H,13-14H2,1-2H3,(H,28,29)(H2,25,26,31)/t20-/m0/s1
InChIKeyUJHNEMGVRZJTJK-FQEVSTJZSA-N
MW483.55 g/mol
LogP3.54
Rot. Bonds9

About (3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid

(3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 91242911) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid
PubChem CID91242911
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name(3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid
SMILESCOc1cc(OC)cc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3ccccc3S)c2=O)c1
InChIInChI=1S/C24H25N3O6S/c1-32-17-10-16(11-18(12-17)33-2)20(13-22(28)29)26-24(31)25-19-7-5-9-27(23(19)30)14-15-6-3-4-8-21(15)34/h3-12,20,34H,13-14H2,1-2H3,(H,28,29)(H2,25,26,31)/t20-/m0/s1
InChIKeyUJHNEMGVRZJTJK-FQEVSTJZSA-N
XLogP3.54
TPSA118.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 66768115
(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid
CID 66768333
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methoxyphenyl)propanoic acid
CID 57318985
(3S)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768435
2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetic acid
CID 11114690
(3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768710
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid
CID 162009220
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768722
N-(1-benzyl-2-oxo-3-pyridinyl)-2-(4-methoxyphenyl)acetamide
CID 71921771
(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
CID 63650220
(3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 87141900
N-[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxybenzamide
CID 52949168

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid (CID 91242911) is (3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid is COc1cc(OC)cc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3ccccc3S)c2=O)c1.
What is the InChIKey of (3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid?
The InChIKey is UJHNEMGVRZJTJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-32-17-10-16(11-18(12-17)33-2)20(13-22(28)29)26-24(31)25-19-7-5-9-27(23(19)30)14-15-6-3-4-8-21(15)34/h3-12,20,34H,13-14H2,1-2H3,(H,28,29)(H2,25,26,31)/t20-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid?
(3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 483.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 91242911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).