(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid

C16H17NO5 — CID 119363439

IUPAC(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cc2ccccc2oc1=O)C(=O)O
InChIInChI=1S/C16H17NO5/c1-9(2)7-12(15(19)20)17-14(18)11-8-10-5-3-4-6-13(10)22-16(11)21/h3-6,8-9,12H,7H2,1-2H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeySFOZOSQTKHFPGL-GFCCVEGCSA-N
MW303.31 g/mol
LogP2.02
Rot. Bonds5

About (2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid

(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid (PubChem CID 119363439) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid
PubChem CID119363439
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cc2ccccc2oc1=O)C(=O)O
InChIInChI=1S/C16H17NO5/c1-9(2)7-12(15(19)20)17-14(18)11-8-10-5-3-4-6-13(10)22-16(11)21/h3-6,8-9,12H,7H2,1-2H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeySFOZOSQTKHFPGL-GFCCVEGCSA-N
XLogP2.02
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.02
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

2-[(2-oxochromene-3-carbonyl)amino]butanoic acid
CID 43469616
3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid
CID 81084500
N-(1-amino-4-methylpentan-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
CID 119586750
(2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 26794618
N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
CID 79255030
2-oxo-N-[(1R)-1-phenylpropyl]chromene-3-carboxamide
CID 40635761
2-oxo-N-pent-4-yn-2-ylchromene-3-carboxamide
CID 115661722
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290334
N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 17326877
2-oxo-N-(1-pyridin-4-ylethyl)chromene-3-carboxamide
CID 2970214
N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
CID 46692009

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid (CID 119363439) is (2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid is CC(C)C[C@@H](NC(=O)c1cc2ccccc2oc1=O)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid?
The InChIKey is SFOZOSQTKHFPGL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17NO5/c1-9(2)7-12(15(19)20)17-14(18)11-8-10-5-3-4-6-13(10)22-16(11)21/h3-6,8-9,12H,7H2,1-2H3,(H,17,18)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid?
(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid has a molecular weight of 303.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 119363439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).