3-(7-methyloctanoylamino)propanoic acid

C12H23NO3 — CID 115729984

IUPAC3-(7-methyloctanoylamino)propanoic acid
SMILESCC(C)CCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-10(2)6-4-3-5-7-11(14)13-9-8-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJXLPRBSOZSULNK-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds9

About 3-(7-methyloctanoylamino)propanoic acid

3-(7-methyloctanoylamino)propanoic acid (PubChem CID 115729984) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-(7-methyloctanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(7-methyloctanoylamino)propanoic acid
PubChem CID115729984
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-(7-methyloctanoylamino)propanoic acid
SMILESCC(C)CCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-10(2)6-4-3-5-7-11(14)13-9-8-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJXLPRBSOZSULNK-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methyloctanoylamino)acetic acid
CID 21289225
N-(2-aminoethyl)-7-methyloctanamide
CID 145373236
N-butyl-7-methyloctanamide
CID 154028337
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
N-hexyl-6-methylheptanamide
CID 141197249
N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
16-methylheptadecanoic acid
CID 87200881
3-(docosanoylamino)propanoic acid
CID 45357432
3-(tetradecanoylamino)propanoic acid
CID 3662949
12-(5-methylhexylamino)-12-oxododecanethioic S-acid
CID 156820065
3-(5-aminohexanoylamino)propanoic acid
CID 82851454
8-methylnonanoic acid;zinc
CID 175431403

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyloctanoylamino)propanoic acid?
The IUPAC name of 3-(7-methyloctanoylamino)propanoic acid (CID 115729984) is 3-(7-methyloctanoylamino)propanoic acid.
What is the SMILES notation for 3-(7-methyloctanoylamino)propanoic acid?
The canonical SMILES for 3-(7-methyloctanoylamino)propanoic acid is CC(C)CCCCCC(=O)NCCC(=O)O.
What is the InChIKey of 3-(7-methyloctanoylamino)propanoic acid?
The InChIKey is JXLPRBSOZSULNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(2)6-4-3-5-7-11(14)13-9-8-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(7-methyloctanoylamino)propanoic acid?
3-(7-methyloctanoylamino)propanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyloctanoylamino)propanoic acid is sourced from PubChem (CID 115729984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).