(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid

C15H29NO3 — CID 10945558

IUPAC(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
SMILESCCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H29NO3/c1-5-6-7-8-9-10-14(17)16(4)13(15(18)19)11-12(2)3/h12-13H,5-11H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyHUPPVTJAWDNRNE-ZDUSSCGKSA-N
MW271.40 g/mol
LogP3.30
Rot. Bonds10

About (2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid

(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid (PubChem CID 10945558) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
PubChem CID10945558
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
SMILESCCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H29NO3/c1-5-6-7-8-9-10-14(17)16(4)13(15(18)19)11-12(2)3/h12-13H,5-11H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyHUPPVTJAWDNRNE-ZDUSSCGKSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic 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

2-[methyl(tetradecanoyl)amino]pentanoic acid
CID 175341012
2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915
(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811828
ethane;N-methyl-N-propan-2-ylnonanamide
CID 142045586
N-(4-aminobutan-2-yl)-N-methylheptanamide
CID 114751924
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
2-methyl-3-[methyl(nonanoyl)amino]propanoic acid
CID 55008354
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
N-(1-cyanopropan-2-yl)-N-methyldodecanamide
CID 63296980
N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methylnonanamide
CID 65448406
N,N-dimethyldecanamide;N,N-dimethyloctanamide
CID 155099591

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid (CID 10945558) is (2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid is CCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid?
The InChIKey is HUPPVTJAWDNRNE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H29NO3/c1-5-6-7-8-9-10-14(17)16(4)13(15(18)19)11-12(2)3/h12-13H,5-11H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid?
(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid has a molecular weight of 271.40 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid is sourced from PubChem (CID 10945558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).