2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid

C14H18ClNO4 — CID 119170393

IUPAC2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCc1c(Cl)cccc1OCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H18ClNO4/c1-8(2)13(14(18)19)16-12(17)7-20-11-6-4-5-10(15)9(11)3/h4-6,8,13H,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyQZYJKVVBQGUTEA-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.25
Rot. Bonds6

About 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid

2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 119170393) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID119170393
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCc1c(Cl)cccc1OCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H18ClNO4/c1-8(2)13(14(18)19)16-12(17)7-20-11-6-4-5-10(15)9(11)3/h4-6,8,13H,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyQZYJKVVBQGUTEA-UHFFFAOYSA-N
XLogP2.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(3-chloro-2-methylphenoxy)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

(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61173622
(2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964954
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 79011222
(2R)-3-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]butanoic acid
CID 9157386
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid
CID 9156872
2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547977
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid (CID 119170393) is 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid is Cc1c(Cl)cccc1OCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is QZYJKVVBQGUTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-8(2)13(14(18)19)16-12(17)7-20-11-6-4-5-10(15)9(11)3/h4-6,8,13H,7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119170393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).