benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C19H20ClNO3S — CID 7906609

IUPACbenzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20ClNO3S/c1-25-12-11-17(19(23)24-13-14-5-3-2-4-6-14)21-18(22)15-7-9-16(20)10-8-15/h2-10,17H,11-13H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyNTYFPJDPYJLLKV-QGZVFWFLSA-N
MW377.89 g/mol
LogP3.93
Rot. Bonds8

About benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7906609) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7906609
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Namebenzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20ClNO3S/c1-25-12-11-17(19(23)24-13-14-5-3-2-4-6-14)21-18(22)15-7-9-16(20)10-8-15/h2-10,17H,11-13H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyNTYFPJDPYJLLKV-QGZVFWFLSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906612
(3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906553
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939776
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2123657
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191215
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8940677
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 7906609) is benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is NTYFPJDPYJLLKV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-25-12-11-17(19(23)24-13-14-5-3-2-4-6-14)21-18(22)15-7-9-16(20)10-8-15/h2-10,17H,11-13H2,1H3,(H,21,22)/t17-/m1/s1.
What are the key properties of benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 377.89 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7906609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).