(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid

C13H16ClNO4 — CID 9157390

IUPAC(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyWUINOWKXCGKUPU-LBPRGKRZSA-N
MW285.73 g/mol
LogP1.94
Rot. Bonds6

About (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 9157390) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID9157390
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyWUINOWKXCGKUPU-LBPRGKRZSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303
2-(4-chlorophenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 74554708
(2R)-3-methyl-2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butanoic acid
CID 119368130
(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119359613
(2R)-3-methyl-2-[[2-(4-propylphenoxy)acetyl]amino]butanoic acid
CID 9157214
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 79011222
2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-phenylbutan-2-yl]acetamide
CID 95185642
2-(4-chlorophenoxy)-N-(3-methyl-1-phenylbutan-2-yl)acetamide
CID 53338213
2-(4-chlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086751
2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide
CID 88598926
2-(4-chlorophenoxy)-N-(2,7-dimethyl-3,6-dioxooctan-4-yl)acetamide
CID 20871717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid (CID 9157390) is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is WUINOWKXCGKUPU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 285.73 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 9157390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).