(3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid

C12H25NO3 — CID 90303998

IUPAC(3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid
SMILESCCCOC[C@@H](CC)CC(CN)CC(=O)O
InChIInChI=1S/C12H25NO3/c1-3-5-16-9-10(4-2)6-11(8-13)7-12(14)15/h10-11H,3-9,13H2,1-2H3,(H,14,15)/t10-,11?/m0/s1
InChIKeyUIFJDHVJKNITMW-VUWPPUDQSA-N
MW231.34 g/mol
LogP1.88
Rot. Bonds10

About (3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid

(3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid (PubChem CID 90303998) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid.

Molecular Properties

Compound Name(3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid
PubChem CID90303998
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name(3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid
SMILESCCCOC[C@@H](CC)CC(CN)CC(=O)O
InChIInChI=1S/C12H25NO3/c1-3-5-16-9-10(4-2)6-11(8-13)7-12(14)15/h10-11H,3-9,13H2,1-2H3,(H,14,15)/t10-,11?/m0/s1
InChIKeyUIFJDHVJKNITMW-VUWPPUDQSA-N
XLogP1.88
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid?
The IUPAC name of (3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid (CID 90303998) is (3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid.
What is the SMILES notation for (3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid?
The canonical SMILES for (3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid is CCCOC[C@@H](CC)CC(CN)CC(=O)O.
What is the InChIKey of (3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid?
The InChIKey is UIFJDHVJKNITMW-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H25NO3/c1-3-5-16-9-10(4-2)6-11(8-13)7-12(14)15/h10-11H,3-9,13H2,1-2H3,(H,14,15)/t10-,11?/m0/s1.
What are the key properties of (3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid?
(3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid has a molecular weight of 231.34 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(aminomethyl)-5-(propoxymethyl)heptanoic acid is sourced from PubChem (CID 90303998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).