(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C16H17NO6S — CID 10712897

IUPAC(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc2cc(C(=O)N[C@@H](CCSC)C(=O)O)c(=O)oc12
InChIInChI=1S/C16H17NO6S/c1-22-12-5-3-4-9-8-10(16(21)23-13(9)12)14(18)17-11(15(19)20)6-7-24-2/h3-5,8,11H,6-7H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyPMOMMIUNXPBXCM-NSHDSACASA-N
MW351.38 g/mol
LogP1.74
Rot. Bonds7

About (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 10712897) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID10712897
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc2cc(C(=O)N[C@@H](CCSC)C(=O)O)c(=O)oc12
InChIInChI=1S/C16H17NO6S/c1-22-12-5-3-4-9-8-10(16(21)23-13(9)12)14(18)17-11(15(19)20)6-7-24-2/h3-5,8,11H,6-7H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyPMOMMIUNXPBXCM-NSHDSACASA-N
XLogP1.74
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]propanoic acid
CID 10493768
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 107208004
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
8-methoxy-2-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]chromene-3-carboxamide
CID 121033378
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108867844
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 105063052
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
2-hydroxy-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid
CID 66485426

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 10712897) is (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is COc1cccc2cc(C(=O)N[C@@H](CCSC)C(=O)O)c(=O)oc12.
What is the InChIKey of (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PMOMMIUNXPBXCM-NSHDSACASA-N. The full InChI is InChI=1S/C16H17NO6S/c1-22-12-5-3-4-9-8-10(16(21)23-13(9)12)14(18)17-11(15(19)20)6-7-24-2/h3-5,8,11H,6-7H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 351.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10712897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).