2-(hexanoylamino)propanoic acid

C9H17NO3 — CID 2828500

IUPAC2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)NC(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6-8(11)10-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyRXDGYXFSRKKYRC-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.16
Rot. Bonds6

About 2-(hexanoylamino)propanoic acid

2-(hexanoylamino)propanoic acid (PubChem CID 2828500) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(hexanoylamino)propanoic acid.

Molecular Properties

Compound Name2-(hexanoylamino)propanoic acid
PubChem CID2828500
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)NC(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6-8(11)10-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyRXDGYXFSRKKYRC-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(hexanoylamino)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

Related Compounds

(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604
(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 125183521
2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane
CID 159645214
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
(2S)-2-(3-decoxypropanoylamino)propanoic acid
CID 57083473
(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 87876051
2-(dodecanoylamino)propanoyl chloride
CID 146268547

Frequently Asked Questions

What is the IUPAC name of 2-(hexanoylamino)propanoic acid?
The IUPAC name of 2-(hexanoylamino)propanoic acid (CID 2828500) is 2-(hexanoylamino)propanoic acid.
What is the SMILES notation for 2-(hexanoylamino)propanoic acid?
The canonical SMILES for 2-(hexanoylamino)propanoic acid is CCCCCC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-(hexanoylamino)propanoic acid?
The InChIKey is RXDGYXFSRKKYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-5-6-8(11)10-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(hexanoylamino)propanoic acid?
2-(hexanoylamino)propanoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexanoylamino)propanoic acid is sourced from PubChem (CID 2828500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).