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

C14H18ClNO4 — CID 61173622

IUPAC(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)COc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-3-9(2)13(14(18)19)16-12(17)8-20-11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9?,13-/m0/s1
InChIKeyIRIKZJAJVNPZEW-NCWAPJAISA-N
MW299.75 g/mol
LogP2.33
Rot. Bonds7

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

(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid (PubChem CID 61173622) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
PubChem CID61173622
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)COc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-3-9(2)13(14(18)19)16-12(17)8-20-11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9?,13-/m0/s1
InChIKeyIRIKZJAJVNPZEW-NCWAPJAISA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic 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,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61131464
(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119193813
2-(2-chlorophenoxy)-N-(1-phenylethyl)acetamide
CID 2787215
(2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61137417
2-[[2-(2-chlorophenoxy)acetyl]amino]pentanoic acid
CID 43630726
2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119170393
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996
2-[[2-(2-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61242926
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
2-(2-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]propanehydrazide
CID 4932286
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
3-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 43238739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid (CID 61173622) is (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)COc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is IRIKZJAJVNPZEW-NCWAPJAISA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-3-9(2)13(14(18)19)16-12(17)8-20-11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid?
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61173622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).