(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid

C15H21NO4 — CID 107144458

IUPAC(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)COc1cccc(C)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-8-13(15(18)19)16-14(17)10-20-12-7-5-6-11(2)9-12/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyPSYZFFDHCAQKLG-ZDUSSCGKSA-N
MW279.34 g/mol
LogP2.13
Rot. Bonds8

About (2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid

(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid (PubChem CID 107144458) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid
PubChem CID107144458
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)COc1cccc(C)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-8-13(15(18)19)16-14(17)10-20-12-7-5-6-11(2)9-12/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyPSYZFFDHCAQKLG-ZDUSSCGKSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic 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-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
CID 120692689
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 107563565
(2R)-2-[[2-(3-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107563444
2-(3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 879297
N-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097
2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4733416
2-[[2-(3-butoxyphenoxy)acetyl]amino]propanoic acid
CID 4733202
2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 5044252
2-[[2-(3-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62478241
N-(1-aminopropan-2-yl)-2-(3-methylphenoxy)acetamide
CID 110834120
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid (CID 107144458) is (2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)COc1cccc(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid?
The InChIKey is PSYZFFDHCAQKLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-8-13(15(18)19)16-14(17)10-20-12-7-5-6-11(2)9-12/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid is sourced from PubChem (CID 107144458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).