(7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C24H26N2O7S — CID 2484383

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C24H26N2O7S/c1-14(2)23(26-34(30,31)19-8-5-15(3)6-9-19)24(29)32-13-17-11-22(28)33-21-12-18(25-16(4)27)7-10-20(17)21/h5-12,14,23,26H,13H2,1-4H3,(H,25,27)/t23-/m0/s1
InChIKeyHEGVWEUEMZEKNJ-QHCPKHFHSA-N
MW486.55 g/mol
LogP3.11
Rot. Bonds8

About (7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

(7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 2484383) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID2484383
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C24H26N2O7S/c1-14(2)23(26-34(30,31)19-8-5-15(3)6-9-19)24(29)32-13-17-11-22(28)33-21-12-18(25-16(4)27)7-10-20(17)21/h5-12,14,23,26H,13H2,1-4H3,(H,25,27)/t23-/m0/s1
InChIKeyHEGVWEUEMZEKNJ-QHCPKHFHSA-N
XLogP3.11
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 2484383) is (7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is CC(=O)Nc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is HEGVWEUEMZEKNJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N2O7S/c1-14(2)23(26-34(30,31)19-8-5-15(3)6-9-19)24(29)32-13-17-11-22(28)33-21-12-18(25-16(4)27)7-10-20(17)21/h5-12,14,23,26H,13H2,1-4H3,(H,25,27)/t23-/m0/s1.
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
(7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 486.55 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 2484383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).