3-[hexanoyl(propan-2-yl)amino]propanoic acid

C12H23NO3 — CID 60830899

IUPAC3-[hexanoyl(propan-2-yl)amino]propanoic acid
SMILESCCCCCC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13(10(2)3)9-8-12(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyAUPDUCJVJRVOCC-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.28
Rot. Bonds8

About 3-[hexanoyl(propan-2-yl)amino]propanoic acid

3-[hexanoyl(propan-2-yl)amino]propanoic acid (PubChem CID 60830899) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[hexanoyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[hexanoyl(propan-2-yl)amino]propanoic acid
PubChem CID60830899
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[hexanoyl(propan-2-yl)amino]propanoic acid
SMILESCCCCCC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13(10(2)3)9-8-12(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyAUPDUCJVJRVOCC-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hexanoyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[hexanoyl(propan-2-yl)amino]propanoic acid (CID 60830899) is 3-[hexanoyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[hexanoyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[hexanoyl(propan-2-yl)amino]propanoic acid is CCCCCC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[hexanoyl(propan-2-yl)amino]propanoic acid?
The InChIKey is AUPDUCJVJRVOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13(10(2)3)9-8-12(15)16/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[hexanoyl(propan-2-yl)amino]propanoic acid?
3-[hexanoyl(propan-2-yl)amino]propanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hexanoyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60830899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).