2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

C19H23NO6S — CID 4204072

IUPAC2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc2c(C)c(CC(=O)NC(CCSC)C(=O)O)c(=O)oc2c1C
InChIInChI=1S/C19H23NO6S/c1-10-12-5-6-15(25-3)11(2)17(12)26-19(24)13(10)9-16(21)20-14(18(22)23)7-8-27-4/h5-6,14H,7-9H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyZZMVRUSAIXYIFW-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.28
Rot. Bonds8

About 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 4204072) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID4204072
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc2c(C)c(CC(=O)NC(CCSC)C(=O)O)c(=O)oc2c1C
InChIInChI=1S/C19H23NO6S/c1-10-12-5-6-15(25-3)11(2)17(12)26-19(24)13(10)9-16(21)20-14(18(22)23)7-8-27-4/h5-6,14H,7-9H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyZZMVRUSAIXYIFW-UHFFFAOYSA-N
XLogP2.28
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 5200064
4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3715407
2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid
CID 3455673
2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 73399439
2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 3840173
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922
3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5237987
3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
CID 4837747
4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid
CID 73256698
N-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4897686
methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate
CID 4900058

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 4204072) is 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is COc1ccc2c(C)c(CC(=O)NC(CCSC)C(=O)O)c(=O)oc2c1C.
What is the InChIKey of 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZZMVRUSAIXYIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-10-12-5-6-15(25-3)11(2)17(12)26-19(24)13(10)9-16(21)20-14(18(22)23)7-8-27-4/h5-6,14H,7-9H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 393.46 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4204072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).