3-[[(2R)-heptan-2-yl]amino]propanoic acid

C10H21NO2 — CID 23591248

IUPAC3-[[(2R)-heptan-2-yl]amino]propanoic acid
SMILESCCCCC[C@@H](C)NCCC(=O)O
InChIInChI=1S/C10H21NO2/c1-3-4-5-6-9(2)11-8-7-10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13)/t9-/m1/s1
InChIKeyXALDKEZPZCTUSC-SECBINFHSA-N
MW187.28 g/mol
LogP2.02
Rot. Bonds8

About 3-[[(2R)-heptan-2-yl]amino]propanoic acid

3-[[(2R)-heptan-2-yl]amino]propanoic acid (PubChem CID 23591248) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-[[(2R)-heptan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-heptan-2-yl]amino]propanoic acid
PubChem CID23591248
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-[[(2R)-heptan-2-yl]amino]propanoic acid
SMILESCCCCC[C@@H](C)NCCC(=O)O
InChIInChI=1S/C10H21NO2/c1-3-4-5-6-9(2)11-8-7-10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13)/t9-/m1/s1
InChIKeyXALDKEZPZCTUSC-SECBINFHSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[(2R)-heptan-2-yl]amino]propanoic 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 3-[[(2R)-heptan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[(2R)-heptan-2-yl]amino]propanoic acid (CID 23591248) is 3-[[(2R)-heptan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2R)-heptan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[(2R)-heptan-2-yl]amino]propanoic acid is CCCCC[C@@H](C)NCCC(=O)O.
What is the InChIKey of 3-[[(2R)-heptan-2-yl]amino]propanoic acid?
The InChIKey is XALDKEZPZCTUSC-SECBINFHSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-4-5-6-9(2)11-8-7-10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13)/t9-/m1/s1.
What are the key properties of 3-[[(2R)-heptan-2-yl]amino]propanoic acid?
3-[[(2R)-heptan-2-yl]amino]propanoic acid has a molecular weight of 187.28 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-heptan-2-yl]amino]propanoic acid is sourced from PubChem (CID 23591248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).