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

C19H20ClNO3S — CID 99954695

IUPACethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H](CC)Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO3S/c1-3-17(25-16-10-8-14(20)9-11-16)18(22)21-15-7-5-6-13(12-15)19(23)24-4-2/h5-12,17H,3-4H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyAFSBEAIGIYMVNO-QGZVFWFLSA-N
MW377.89 g/mol
LogP5.03
Rot. Bonds7

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

ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate (PubChem CID 99954695) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate
PubChem CID99954695
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Nameethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H](CC)Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO3S/c1-3-17(25-16-10-8-14(20)9-11-16)18(22)21-15-7-5-6-13(12-15)19(23)24-4-2/h5-12,17H,3-4H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyAFSBEAIGIYMVNO-QGZVFWFLSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.89
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 92674766
ethyl 4-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-3-methylbenzoate
CID 38004372
2-(4-chlorophenyl)sulfanyl-N-(3,5-dichlorophenyl)butanamide
CID 43905210
ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate
CID 136685817
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 28631688
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38020183
ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
CID 670808
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
N-(3-methoxyphenyl)-2-(4-methylphenyl)sulfanylbutanamide
CID 23743067

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate (CID 99954695) is ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@@H](CC)Sc2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate?
The InChIKey is AFSBEAIGIYMVNO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-3-17(25-16-10-8-14(20)9-11-16)18(22)21-15-7-5-6-13(12-15)19(23)24-4-2/h5-12,17H,3-4H2,1-2H3,(H,21,22)/t17-/m1/s1.
What are the key properties of ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate?
ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate has a molecular weight of 377.89 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate is sourced from PubChem (CID 99954695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).