(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

C14H18ClNO4S — CID 9157568

IUPAC(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)COc1ccc(Cl)cc1C)C(=O)O
InChIInChI=1S/C14H18ClNO4S/c1-9-7-10(15)3-4-12(9)20-8-13(17)16-11(14(18)19)5-6-21-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyWSLAYYKVYFPPKC-LLVKDONJSA-N
MW331.82 g/mol
LogP2.35
Rot. Bonds8

About (2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 9157568) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID9157568
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)COc1ccc(Cl)cc1C)C(=O)O
InChIInChI=1S/C14H18ClNO4S/c1-9-7-10(15)3-4-12(9)20-8-13(17)16-11(14(18)19)5-6-21-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyWSLAYYKVYFPPKC-LLVKDONJSA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822760
(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
CID 112732976
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411
2-(4-chloro-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 112779196
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642134

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 9157568) is (2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)COc1ccc(Cl)cc1C)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WSLAYYKVYFPPKC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-7-10(15)3-4-12(9)20-8-13(17)16-11(14(18)19)5-6-21-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 331.82 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 9157568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).