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

C22H22N4O6 — CID 175005524

IUPAC3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
SMILESCOc1ccc(-c2cccc(N(C(=O)NCCC(=O)O)C3C(=O)C=CN(C)C3=O)c2)cn1
InChIInChI=1S/C22H22N4O6/c1-25-11-9-17(27)20(21(25)30)26(22(31)23-10-8-19(28)29)16-5-3-4-14(12-16)15-6-7-18(32-2)24-13-15/h3-7,9,11-13,20H,8,10H2,1-2H3,(H,23,31)(H,28,29)
InChIKeyYVUHNSFAIXDJOH-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.67
Rot. Bonds7

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

3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid (PubChem CID 175005524) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
PubChem CID175005524
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
SMILESCOc1ccc(-c2cccc(N(C(=O)NCCC(=O)O)C3C(=O)C=CN(C)C3=O)c2)cn1
InChIInChI=1S/C22H22N4O6/c1-25-11-9-17(27)20(21(25)30)26(22(31)23-10-8-19(28)29)16-5-3-4-14(12-16)15-6-7-18(32-2)24-13-15/h3-7,9,11-13,20H,8,10H2,1-2H3,(H,23,31)(H,28,29)
InChIKeyYVUHNSFAIXDJOH-UHFFFAOYSA-N
XLogP1.67
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002849
3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175562795
3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175004843
sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate
CID 175492561
(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562880
3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid
CID 175006248
sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175562722
3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methoxy-5-(3-methoxyphenyl)phenyl]carbamoyl]amino]propanoic acid
CID 175002335
2-[3-[3-(6-methoxy-3-pyridinyl)phenoxy]phenyl]acetic acid
CID 59803473
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-[[[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-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid (CID 175005524) is 3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid is COc1ccc(-c2cccc(N(C(=O)NCCC(=O)O)C3C(=O)C=CN(C)C3=O)c2)cn1.
What is the InChIKey of 3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
The InChIKey is YVUHNSFAIXDJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-25-11-9-17(27)20(21(25)30)26(22(31)23-10-8-19(28)29)16-5-3-4-14(12-16)15-6-7-18(32-2)24-13-15/h3-7,9,11-13,20H,8,10H2,1-2H3,(H,23,31)(H,28,29).
What are the key properties of 3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid has a molecular weight of 438.44 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175005524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).