2-(heptylcarbamoylamino)-3-methylpentanoic acid

C14H28N2O3 — CID 3390588

IUPAC2-(heptylcarbamoylamino)-3-methylpentanoic acid
SMILESCCCCCCCNC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C14H28N2O3/c1-4-6-7-8-9-10-15-14(19)16-12(13(17)18)11(3)5-2/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyCXZMQEYOKLTFJK-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.76
Rot. Bonds10

About 2-(heptylcarbamoylamino)-3-methylpentanoic acid

2-(heptylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 3390588) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(heptylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(heptylcarbamoylamino)-3-methylpentanoic acid
PubChem CID3390588
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name2-(heptylcarbamoylamino)-3-methylpentanoic acid
SMILESCCCCCCCNC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C14H28N2O3/c1-4-6-7-8-9-10-15-14(19)16-12(13(17)18)11(3)5-2/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyCXZMQEYOKLTFJK-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(heptylcarbamoylamino)-3-methylpentanoic 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,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479062
(2S)-3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479063
(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 63957297
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
1-hexyl-3-propan-2-ylurea
CID 23264656
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267

Frequently Asked Questions

What is the IUPAC name of 2-(heptylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(heptylcarbamoylamino)-3-methylpentanoic acid (CID 3390588) is 2-(heptylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(heptylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(heptylcarbamoylamino)-3-methylpentanoic acid is CCCCCCCNC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-(heptylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is CXZMQEYOKLTFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-6-7-8-9-10-15-14(19)16-12(13(17)18)11(3)5-2/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(heptylcarbamoylamino)-3-methylpentanoic acid?
2-(heptylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 3390588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).