4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid

C14H28N2O3 — CID 115326694

IUPAC4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
SMILESCC(C)CCCCNC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-10(2)7-5-6-8-15-14(19)16-12(13(17)18)9-11(3)4/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyKUCLAQSZYAJOPW-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.61
Rot. Bonds9

About 4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid

4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid (PubChem CID 115326694) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
PubChem CID115326694
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
SMILESCC(C)CCCCNC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-10(2)7-5-6-8-15-14(19)16-12(13(17)18)9-11(3)4/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyKUCLAQSZYAJOPW-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(5-methylhexylcarbamoylamino)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

(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310
(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid
CID 106004588
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034
2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid
CID 65093772
4-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoic acid
CID 5023520
(2S)-4-methyl-2-(6-methylheptan-2-ylcarbamoylamino)pentanoic acid
CID 61471236
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
CID 107817217

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid (CID 115326694) is 4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid is CC(C)CCCCNC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid?
The InChIKey is KUCLAQSZYAJOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-10(2)7-5-6-8-15-14(19)16-12(13(17)18)9-11(3)4/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid?
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 115326694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).