3-[benzyl(octyl)amino]-4-methylpentanoic acid

C21H35NO2 — CID 23067239

IUPAC3-[benzyl(octyl)amino]-4-methylpentanoic acid
SMILESCCCCCCCCN(Cc1ccccc1)C(CC(=O)O)C(C)C
InChIInChI=1S/C21H35NO2/c1-4-5-6-7-8-12-15-22(17-19-13-10-9-11-14-19)20(18(2)3)16-21(23)24/h9-11,13-14,18,20H,4-8,12,15-17H2,1-3H3,(H,23,24)
InChIKeyYHSKQKNTGLUXQC-UHFFFAOYSA-N
MW333.52 g/mol
LogP5.35
Rot. Bonds13

About 3-[benzyl(octyl)amino]-4-methylpentanoic acid

3-[benzyl(octyl)amino]-4-methylpentanoic acid (PubChem CID 23067239) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 3-[benzyl(octyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[benzyl(octyl)amino]-4-methylpentanoic acid
PubChem CID23067239
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name3-[benzyl(octyl)amino]-4-methylpentanoic acid
SMILESCCCCCCCCN(Cc1ccccc1)C(CC(=O)O)C(C)C
InChIInChI=1S/C21H35NO2/c1-4-5-6-7-8-12-15-22(17-19-13-10-9-11-14-19)20(18(2)3)16-21(23)24/h9-11,13-14,18,20H,4-8,12,15-17H2,1-3H3,(H,23,24)
InChIKeyYHSKQKNTGLUXQC-UHFFFAOYSA-N
XLogP5.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
CID 173037592
3-[benzyl-(1-hydroxy-3-methylbutan-2-yl)amino]propanoic acid
CID 119146511
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
3-(dioctylamino)butanoic acid
CID 101313450
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dibutylamino)-4-phenylbutanoic acid
CID 82352183
2-[pentyl(1-phenylethyl)amino]acetic acid
CID 70551743
heptylbenzene;3-methylbutanoic acid
CID 155109045
N-[1-[benzyl(2-hydroxyethyl)amino]propyl]dodecanamide
CID 88814183
bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate
CID 18944409
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456
(2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid
CID 67246584

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(octyl)amino]-4-methylpentanoic acid?
The IUPAC name of 3-[benzyl(octyl)amino]-4-methylpentanoic acid (CID 23067239) is 3-[benzyl(octyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 3-[benzyl(octyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 3-[benzyl(octyl)amino]-4-methylpentanoic acid is CCCCCCCCN(Cc1ccccc1)C(CC(=O)O)C(C)C.
What is the InChIKey of 3-[benzyl(octyl)amino]-4-methylpentanoic acid?
The InChIKey is YHSKQKNTGLUXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-4-5-6-7-8-12-15-22(17-19-13-10-9-11-14-19)20(18(2)3)16-21(23)24/h9-11,13-14,18,20H,4-8,12,15-17H2,1-3H3,(H,23,24).
What are the key properties of 3-[benzyl(octyl)amino]-4-methylpentanoic acid?
3-[benzyl(octyl)amino]-4-methylpentanoic acid has a molecular weight of 333.52 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(octyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 23067239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).