3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid

C14H13NO6 — CID 81084500

IUPAC3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid
SMILESCOCC(NC(=O)c1cc2ccccc2oc1=O)C(=O)O
InChIInChI=1S/C14H13NO6/c1-20-7-10(13(17)18)15-12(16)9-6-8-4-2-3-5-11(8)21-14(9)19/h2-6,10H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyRWOJNQSUOFTTPB-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.62
Rot. Bonds5

About 3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid

3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid (PubChem CID 81084500) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid
PubChem CID81084500
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid
SMILESCOCC(NC(=O)c1cc2ccccc2oc1=O)C(=O)O
InChIInChI=1S/C14H13NO6/c1-20-7-10(13(17)18)15-12(16)9-6-8-4-2-3-5-11(8)21-14(9)19/h2-6,10H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyRWOJNQSUOFTTPB-UHFFFAOYSA-N
XLogP0.62
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-oxochromene-3-carbonyl)amino]butanoic acid
CID 43469616
(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid
CID 119363439
(2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 26794618
3-methoxy-2-(naphthalene-1-carbonylamino)propanoic acid
CID 70817249
2-oxo-N-[(1R)-1-phenylpropyl]chromene-3-carboxamide
CID 40635761
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
CID 79255030
(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoic acid
CID 141145790
2-oxo-N-pent-4-yn-2-ylchromene-3-carboxamide
CID 115661722
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid (CID 81084500) is 3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid is COCC(NC(=O)c1cc2ccccc2oc1=O)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid?
The InChIKey is RWOJNQSUOFTTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-20-7-10(13(17)18)15-12(16)9-6-8-4-2-3-5-11(8)21-14(9)19/h2-6,10H,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid?
3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid has a molecular weight of 291.26 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 81084500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).