(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

C13H16ClNO4S — CID 104906016

IUPAC(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)COc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-20-6-5-11(13(17)18)15-12(16)8-19-10-4-2-3-9(14)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyYFSROBBLQVQJIN-LLVKDONJSA-N
MW317.79 g/mol
LogP2.04
Rot. Bonds8

About (2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104906016) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104906016
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)COc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-20-6-5-11(13(17)18)15-12(16)8-19-10-4-2-3-9(14)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyYFSROBBLQVQJIN-LLVKDONJSA-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

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Related Compounds

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822042
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80750925
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157568
2-[[2-(3-chlorophenoxy)acetyl]amino]propanoic acid
CID 43239395
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964349
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
(2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid
CID 107564597

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 104906016) is (2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)COc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YFSROBBLQVQJIN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-20-6-5-11(13(17)18)15-12(16)8-19-10-4-2-3-9(14)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[2-(3-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 (2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).