(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid

C14H13NO6 — CID 10493768

IUPAC(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
SMILESCOc1cccc2cc(C(=O)N[C@@H](C)C(=O)O)c(=O)oc12
InChIInChI=1S/C14H13NO6/c1-7(13(17)18)15-12(16)9-6-8-4-3-5-10(20-2)11(8)21-14(9)19/h3-7H,1-2H3,(H,15,16)(H,17,18)/t7-/m0/s1
InChIKeyYYMDWOGLVDNGES-ZETCQYMHSA-N
MW291.26 g/mol
LogP1.00
Rot. Bonds4

About (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid

(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid (PubChem CID 10493768) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
PubChem CID10493768
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
SMILESCOc1cccc2cc(C(=O)N[C@@H](C)C(=O)O)c(=O)oc12
InChIInChI=1S/C14H13NO6/c1-7(13(17)18)15-12(16)9-6-8-4-3-5-10(20-2)11(8)21-14(9)19/h3-7H,1-2H3,(H,15,16)(H,17,18)/t7-/m0/s1
InChIKeyYYMDWOGLVDNGES-ZETCQYMHSA-N
XLogP1.00
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.00
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

(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 10712897
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
2-hydroxy-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid
CID 66485426
N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756
ethyl 3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 4010432
N-(2,5-dimethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 16896367
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
CID 21235892
N-(4-bromo-2-methylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 9264254
N-(2-hydroxy-2-naphthalen-1-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 90497338
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 71781600
ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate
CID 2139759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid (CID 10493768) is (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid is COc1cccc2cc(C(=O)N[C@@H](C)C(=O)O)c(=O)oc12.
What is the InChIKey of (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid?
The InChIKey is YYMDWOGLVDNGES-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13NO6/c1-7(13(17)18)15-12(16)9-6-8-4-3-5-10(20-2)11(8)21-14(9)19/h3-7H,1-2H3,(H,15,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid?
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid has a molecular weight of 291.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 10493768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).