ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate

C20H22ClNO3S — CID 38004372

IUPACethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Sc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C20H22ClNO3S/c1-4-18(26-16-9-7-15(21)8-10-16)19(23)22-17-11-6-14(12-13(17)3)20(24)25-5-2/h6-12,18H,4-5H2,1-3H3,(H,22,23)/t18-/m1/s1
InChIKeyYQYHXNLJBCDPEZ-GOSISDBHSA-N
MW391.92 g/mol
LogP5.33
Rot. Bonds7

About ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate

ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate (PubChem CID 38004372) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate
PubChem CID38004372
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Nameethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Sc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C20H22ClNO3S/c1-4-18(26-16-9-7-15(21)8-10-16)19(23)22-17-11-6-14(12-13(17)3)20(24)25-5-2/h6-12,18H,4-5H2,1-3H3,(H,22,23)/t18-/m1/s1
InChIKeyYQYHXNLJBCDPEZ-GOSISDBHSA-N
XLogP5.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate 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

(2R)-N-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38020183
ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate
CID 99954695
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)butanamide
CID 92684483
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
2-(4-chlorophenyl)sulfanyl-N-(3,5-dichlorophenyl)butanamide
CID 43905210
2-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 43916012
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
CID 30390941
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2-ethylsulfanylphenyl)butanamide
CID 92673326
(2S)-N-(3-chlorophenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 92674766
2-(4-chlorophenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 43876067
ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate
CID 99771150
ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate
CID 28569462

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate (CID 38004372) is ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Sc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate?
The InChIKey is YQYHXNLJBCDPEZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-4-18(26-16-9-7-15(21)8-10-16)19(23)22-17-11-6-14(12-13(17)3)20(24)25-5-2/h6-12,18H,4-5H2,1-3H3,(H,22,23)/t18-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate?
ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate has a molecular weight of 391.92 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate is sourced from PubChem (CID 38004372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).