(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

C20H22ClNO4S — CID 7570415

IUPAC(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO4S/c1-27-12-11-18(20(24)26-13-15-7-9-16(21)10-8-15)22-19(23)14-25-17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyXXYVCQFUKNCVGP-SFHVURJKSA-N
MW407.92 g/mol
LogP3.70
Rot. Bonds10

About (4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 7570415) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID7570415
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO4S/c1-27-12-11-18(20(24)26-13-15-7-9-16(21)10-8-15)22-19(23)14-25-17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyXXYVCQFUKNCVGP-SFHVURJKSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570446
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7909523
(2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 16599824
[2-(ethoxycarbonylamino)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 40674043
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570423
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906612

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of (4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 7570415) is (4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for (4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for (4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is XXYVCQFUKNCVGP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-27-12-11-18(20(24)26-13-15-7-9-16(21)10-8-15)22-19(23)14-25-17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 407.92 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 7570415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).