2-acetamido-3-(butylamino)propanoic acid

C9H18N2O3 — CID 64582057

IUPAC2-acetamido-3-(butylamino)propanoic acid
SMILESCCCCNCC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-3-4-5-10-6-8(9(13)14)11-7(2)12/h8,10H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyBADOSCUFIGDXND-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.03
Rot. Bonds7

About 2-acetamido-3-(butylamino)propanoic acid

2-acetamido-3-(butylamino)propanoic acid (PubChem CID 64582057) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-acetamido-3-(butylamino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(butylamino)propanoic acid
PubChem CID64582057
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name2-acetamido-3-(butylamino)propanoic acid
SMILESCCCCNCC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-3-4-5-10-6-8(9(13)14)11-7(2)12/h8,10H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyBADOSCUFIGDXND-UHFFFAOYSA-N
XLogP-0.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-acetamido-3-(butylamino)propanoic acid?
The IUPAC name of 2-acetamido-3-(butylamino)propanoic acid (CID 64582057) is 2-acetamido-3-(butylamino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(butylamino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(butylamino)propanoic acid is CCCCNCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(butylamino)propanoic acid?
The InChIKey is BADOSCUFIGDXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-3-4-5-10-6-8(9(13)14)11-7(2)12/h8,10H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-3-(butylamino)propanoic acid?
2-acetamido-3-(butylamino)propanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(butylamino)propanoic acid is sourced from PubChem (CID 64582057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).