3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid

C23H22ClN3O5 — CID 175002849

IUPAC3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(N(C(=O)NCCC(=O)O)[C@H]2C(=O)C=CN(C)C2=O)cc1-c1cccc(Cl)c1
InChIInChI=1S/C23H22ClN3O5/c1-14-6-7-17(13-18(14)15-4-3-5-16(24)12-15)27(23(32)25-10-8-20(29)30)21-19(28)9-11-26(2)22(21)31/h3-7,9,11-13,21H,8,10H2,1-2H3,(H,25,32)(H,29,30)/t21-/m0/s1
InChIKeyFLBHAIGDBZPRLA-NRFANRHFSA-N
MW455.90 g/mol
LogP3.23
Rot. Bonds6

About 3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid

3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid (PubChem CID 175002849) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is 3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
PubChem CID175002849
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(N(C(=O)NCCC(=O)O)[C@H]2C(=O)C=CN(C)C2=O)cc1-c1cccc(Cl)c1
InChIInChI=1S/C23H22ClN3O5/c1-14-6-7-17(13-18(14)15-4-3-5-16(24)12-15)27(23(32)25-10-8-20(29)30)21-19(28)9-11-26(2)22(21)31/h3-7,9,11-13,21H,8,10H2,1-2H3,(H,25,32)(H,29,30)/t21-/m0/s1
InChIKeyFLBHAIGDBZPRLA-NRFANRHFSA-N
XLogP3.23
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002153
3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005524
sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175562722
3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid
CID 175006248
3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005351
(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563044
CID 175929992
CID 175929992
3-[[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)-[4-methoxy-3-(3-methoxyphenyl)phenyl]carbamoyl]amino]propanoic acid
CID 175002287
3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid
CID 175002474
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 120515175

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid (CID 175002849) is 3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid is Cc1ccc(N(C(=O)NCCC(=O)O)[C@H]2C(=O)C=CN(C)C2=O)cc1-c1cccc(Cl)c1.
What is the InChIKey of 3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
The InChIKey is FLBHAIGDBZPRLA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-14-6-7-17(13-18(14)15-4-3-5-16(24)12-15)27(23(32)25-10-8-20(29)30)21-19(28)9-11-26(2)22(21)31/h3-7,9,11-13,21H,8,10H2,1-2H3,(H,25,32)(H,29,30)/t21-/m0/s1.
What are the key properties of 3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid has a molecular weight of 455.90 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175002849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).