(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

C13H16ClNO4S — CID 9157741

IUPAC(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-20-7-6-11(13(17)18)15-12(16)8-19-10-4-2-9(14)3-5-10/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyDQUHRFYXLBRFMD-NSHDSACASA-N
MW317.79 g/mol
LogP2.04
Rot. Bonds8

About (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 9157741) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID9157741
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-20-7-6-11(13(17)18)15-12(16)8-19-10-4-2-9(14)3-5-10/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyDQUHRFYXLBRFMD-NSHDSACASA-N
XLogP2.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157568
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
(2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid
CID 124931857
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
(2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate
CID 9157646
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 9157741) is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DQUHRFYXLBRFMD-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-20-7-6-11(13(17)18)15-12(16)8-19-10-4-2-9(14)3-5-10/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 9157741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).