5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid

C12H24N2O3 — CID 168992251

IUPAC5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
SMILESCCCCCCNC(=O)CCC(NC)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-3-4-5-6-9-14-11(15)8-7-10(13-2)12(16)17/h10,13H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySSVFMLLNIMNZNI-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.14
Rot. Bonds10

About 5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid

5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid (PubChem CID 168992251) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
PubChem CID168992251
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
SMILESCCCCCCNC(=O)CCC(NC)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-3-4-5-6-9-14-11(15)8-7-10(13-2)12(16)17/h10,13H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySSVFMLLNIMNZNI-UHFFFAOYSA-N
XLogP1.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(hexylamino)-2-(methylamino)-5-oxopentanoic 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-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid
CID 90209237
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 145263476
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850
N-hexyl-6-methylheptanamide
CID 141197249
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
N-[5-(methylamino)-6-oxooctyl]hexadecanamide
CID 164856658
5-[4-[amino(hydroxy)phosphanyl]oxybutylamino]-2-(methylamino)-5-oxopentanoic acid
CID 144707010
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985

Frequently Asked Questions

What is the IUPAC name of 5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid (CID 168992251) is 5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid is CCCCCCNC(=O)CCC(NC)C(=O)O.
What is the InChIKey of 5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid?
The InChIKey is SSVFMLLNIMNZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-3-4-5-6-9-14-11(15)8-7-10(13-2)12(16)17/h10,13H,3-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid?
5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.14, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 168992251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).