(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid

C23H22ClN3O4 — CID 66768333

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIInChI=1S/C23H22ClN3O4/c1-15-6-4-8-16(12-15)20(13-21(28)29)26-23(31)25-19-10-5-11-27(22(19)30)14-17-7-2-3-9-18(17)24/h2-12,20H,13-14H2,1H3,(H,28,29)(H2,25,26,31)/t20-/m0/s1
InChIKeyGDRPMBZTTQXASL-FQEVSTJZSA-N
MW439.90 g/mol
LogP4.20
Rot. Bonds7

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid (PubChem CID 66768333) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid
PubChem CID66768333
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIInChI=1S/C23H22ClN3O4/c1-15-6-4-8-16(12-15)20(13-21(28)29)26-23(31)25-19-10-5-11-27(22(19)30)14-17-7-2-3-9-18(17)24/h2-12,20H,13-14H2,1H3,(H,28,29)(H2,25,26,31)/t20-/m0/s1
InChIKeyGDRPMBZTTQXASL-FQEVSTJZSA-N
XLogP4.20
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768435
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methoxyphenyl)propanoic acid
CID 57318985
1-[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea
CID 52947935
(3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid
CID 91242911
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 54703641
3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 10206153
1-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]urea
CID 52947148
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768722
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 66768240
3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 151938683
(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768877

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid (CID 66768333) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid is Cc1cccc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is GDRPMBZTTQXASL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-15-6-4-8-16(12-15)20(13-21(28)29)26-23(31)25-19-10-5-11-27(22(19)30)14-17-7-2-3-9-18(17)24/h2-12,20H,13-14H2,1H3,(H,28,29)(H2,25,26,31)/t20-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 439.90 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 66768333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).