(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

C22H20ClN3O5 — CID 175563044

IUPAC(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCN1C=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3cccc(Cl)c3)c2)C1=O
InChIInChI=1S/C22H20ClN3O5/c1-26-9-8-18(27)20(21(26)30)25-22(31)24-17(12-19(28)29)15-6-2-4-13(10-15)14-5-3-7-16(23)11-14/h2-11,17,20H,12H2,1H3,(H,28,29)(H2,24,25,31)/t17-,20?/m0/s1
InChIKeyZMLJHWTYDFVITN-DIMJTDRSSA-N
MW441.87 g/mol
LogP2.75
Rot. Bonds6

About (3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 175563044) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is (3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID175563044
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Name(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCN1C=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3cccc(Cl)c3)c2)C1=O
InChIInChI=1S/C22H20ClN3O5/c1-26-9-8-18(27)20(21(26)30)25-22(31)24-17(12-19(28)29)15-6-2-4-13(10-15)14-5-3-7-16(23)11-14/h2-11,17,20H,12H2,1H3,(H,28,29)(H2,24,25,31)/t17-,20?/m0/s1
InChIKeyZMLJHWTYDFVITN-DIMJTDRSSA-N
XLogP2.75
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid with MolForge

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Related Compounds

(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562880
(3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002321
3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002334
sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175005731
sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175002527
(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563111
(3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175492608
sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid
CID 175033110
3-(2-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002663
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluorophenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175929991
3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
CID 175025991
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid
CID 175002062

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 175563044) is (3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is CN1C=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3cccc(Cl)c3)c2)C1=O.
What is the InChIKey of (3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is ZMLJHWTYDFVITN-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-26-9-8-18(27)20(21(26)30)25-22(31)24-17(12-19(28)29)15-6-2-4-13(10-15)14-5-3-7-16(23)11-14/h2-11,17,20H,12H2,1H3,(H,28,29)(H2,24,25,31)/t17-,20?/m0/s1.
What are the key properties of (3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 441.87 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 175563044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).