2-[(heptanoylamino)methyl]pentanoic acid

C13H25NO3 — CID 65218946

IUPAC2-[(heptanoylamino)methyl]pentanoic acid
SMILESCCCCCCC(=O)NCC(CCC)C(=O)O
InChIInChI=1S/C13H25NO3/c1-3-5-6-7-9-12(15)14-10-11(8-4-2)13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAGRSALSWDSNPPF-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.57
Rot. Bonds10

About 2-[(heptanoylamino)methyl]pentanoic acid

2-[(heptanoylamino)methyl]pentanoic acid (PubChem CID 65218946) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(heptanoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(heptanoylamino)methyl]pentanoic acid
PubChem CID65218946
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[(heptanoylamino)methyl]pentanoic acid
SMILESCCCCCCC(=O)NCC(CCC)C(=O)O
InChIInChI=1S/C13H25NO3/c1-3-5-6-7-9-12(15)14-10-11(8-4-2)13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAGRSALSWDSNPPF-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(heptanoylamino)methyl]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-[2-(octadecanoylamino)ethyl]docosanoic acid
CID 23189077
N-(2-methylpentyl)hexanamide
CID 173325003
N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
CID 130353709
3-methyl-2-[(octanoylamino)methyl]butanoic acid
CID 65215548
4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid
CID 107474192
2-[[(6-amino-4-methylhexanoyl)amino]methyl]pentanoic acid
CID 65223888
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
N-(2-hydroxypropyl)nonadecanamide
CID 102118860
2-[[(2-methoxyacetyl)amino]methyl]pentanoic acid
CID 65218680
ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid
CID 177324987
2-[[[4-(2-aminoethyl)-5-methylhexanoyl]amino]methyl]pentanoic acid
CID 65224044
2-propylhexadecanoic acid
CID 10040360

Frequently Asked Questions

What is the IUPAC name of 2-[(heptanoylamino)methyl]pentanoic acid?
The IUPAC name of 2-[(heptanoylamino)methyl]pentanoic acid (CID 65218946) is 2-[(heptanoylamino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(heptanoylamino)methyl]pentanoic acid?
The canonical SMILES for 2-[(heptanoylamino)methyl]pentanoic acid is CCCCCCC(=O)NCC(CCC)C(=O)O.
What is the InChIKey of 2-[(heptanoylamino)methyl]pentanoic acid?
The InChIKey is AGRSALSWDSNPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-5-6-7-9-12(15)14-10-11(8-4-2)13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(heptanoylamino)methyl]pentanoic acid?
2-[(heptanoylamino)methyl]pentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(heptanoylamino)methyl]pentanoic acid is sourced from PubChem (CID 65218946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).