2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid

C9H18N2O4 — CID 3621685

IUPAC2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyXGDCYUQSFDQISZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP-1.08
Rot. Bonds6

About 2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid

2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid (PubChem CID 3621685) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
PubChem CID3621685
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyXGDCYUQSFDQISZ-UHFFFAOYSA-N
XLogP-1.08
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic 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 2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid (CID 3621685) is 2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid is CC(C)CC(N)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid?
The InChIKey is XGDCYUQSFDQISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid?
2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid has a molecular weight of 218.25 g/mol, XLogP of -1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 3621685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).