2-[(2-oxochromene-3-carbonyl)amino]butanoic acid

C14H13NO5 — CID 43469616

IUPAC2-[(2-oxochromene-3-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc2ccccc2oc1=O)C(=O)O
InChIInChI=1S/C14H13NO5/c1-2-10(13(17)18)15-12(16)9-7-8-5-3-4-6-11(8)20-14(9)19/h3-7,10H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyDZCAPLQPHBGYKE-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.39
Rot. Bonds4

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

2-[(2-oxochromene-3-carbonyl)amino]butanoic acid (PubChem CID 43469616) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[(2-oxochromene-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-oxochromene-3-carbonyl)amino]butanoic acid
PubChem CID43469616
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-[(2-oxochromene-3-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc2ccccc2oc1=O)C(=O)O
InChIInChI=1S/C14H13NO5/c1-2-10(13(17)18)15-12(16)9-7-8-5-3-4-6-11(8)20-14(9)19/h3-7,10H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyDZCAPLQPHBGYKE-UHFFFAOYSA-N
XLogP1.39
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid
CID 119363439
3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid
CID 81084500
2-oxo-N-[(1R)-1-phenylpropyl]chromene-3-carboxamide
CID 40635761
(2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 26794618
N-[(1R)-1-(4-methylphenyl)propyl]-2-oxochromene-3-carboxamide
CID 9297376
N-[1-(2-methylpyrazol-3-yl)propyl]-2-oxochromene-3-carboxamide
CID 171915214
N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
CID 79255030
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 17326877
2-oxo-N-pent-4-yn-2-ylchromene-3-carboxamide
CID 115661722
N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
N-(1-amino-4-methylpentan-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
CID 119586750
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxochromene-3-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(2-oxochromene-3-carbonyl)amino]butanoic acid (CID 43469616) is 2-[(2-oxochromene-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2-oxochromene-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(2-oxochromene-3-carbonyl)amino]butanoic acid is CCC(NC(=O)c1cc2ccccc2oc1=O)C(=O)O.
What is the InChIKey of 2-[(2-oxochromene-3-carbonyl)amino]butanoic acid?
The InChIKey is DZCAPLQPHBGYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-2-10(13(17)18)15-12(16)9-7-8-5-3-4-6-11(8)20-14(9)19/h3-7,10H,2H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-oxochromene-3-carbonyl)amino]butanoic acid?
2-[(2-oxochromene-3-carbonyl)amino]butanoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxochromene-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43469616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).