3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid

C24H25N3O5 — CID 175002153

IUPAC3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1ccc(N(C(=O)NCCC(=O)O)[C@H]2C(=O)C=CN(C)C2=O)cc1
InChIInChI=1S/C24H25N3O5/c1-15-5-4-6-16(2)21(15)17-7-9-18(10-8-17)27(24(32)25-13-11-20(29)30)22-19(28)12-14-26(3)23(22)31/h4-10,12,14,22H,11,13H2,1-3H3,(H,25,32)(H,29,30)/t22-/m0/s1
InChIKeyHILFMIBGKZXUGV-QFIPXVFZSA-N
MW435.48 g/mol
LogP2.88
Rot. Bonds6

About 3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid

3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid (PubChem CID 175002153) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
PubChem CID175002153
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1ccc(N(C(=O)NCCC(=O)O)[C@H]2C(=O)C=CN(C)C2=O)cc1
InChIInChI=1S/C24H25N3O5/c1-15-5-4-6-16(2)21(15)17-7-9-18(10-8-17)27(24(32)25-13-11-20(29)30)22-19(28)12-14-26(3)23(22)31/h4-10,12,14,22H,11,13H2,1-3H3,(H,25,32)(H,29,30)/t22-/m0/s1
InChIKeyHILFMIBGKZXUGV-QFIPXVFZSA-N
XLogP2.88
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002849
3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005524
3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175004843
3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175562795
3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175004688
3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 175004667
CID 175929992
CID 175929992
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluorophenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175929991
sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175562782
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid (CID 175002153) is 3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid is Cc1cccc(C)c1-c1ccc(N(C(=O)NCCC(=O)O)[C@H]2C(=O)C=CN(C)C2=O)cc1.
What is the InChIKey of 3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
The InChIKey is HILFMIBGKZXUGV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-15-5-4-6-16(2)21(15)17-7-9-18(10-8-17)27(24(32)25-13-11-20(29)30)22-19(28)12-14-26(3)23(22)31/h4-10,12,14,22H,11,13H2,1-3H3,(H,25,32)(H,29,30)/t22-/m0/s1.
What are the key properties of 3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid has a molecular weight of 435.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175002153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).