2-(1-carboxyethylamino)-3-methylbutanoic acid

C8H15NO4 — CID 66171937

IUPAC2-(1-carboxyethylamino)-3-methylbutanoic acid
SMILESCC(NC(C(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13)
InChIKeyMHWYRGPPKCKIQY-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.16
Rot. Bonds5

About 2-(1-carboxyethylamino)-3-methylbutanoic acid

2-(1-carboxyethylamino)-3-methylbutanoic acid (PubChem CID 66171937) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(1-carboxyethylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-carboxyethylamino)-3-methylbutanoic acid
PubChem CID66171937
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-(1-carboxyethylamino)-3-methylbutanoic acid
SMILESCC(NC(C(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13)
InChIKeyMHWYRGPPKCKIQY-UHFFFAOYSA-N
XLogP0.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(1-carboxyethylamino)-3-methylbutanoic 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-(1-carboxyethylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(1-carboxyethylamino)-3-methylbutanoic acid (CID 66171937) is 2-(1-carboxyethylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-carboxyethylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(1-carboxyethylamino)-3-methylbutanoic acid is CC(NC(C(=O)O)C(C)C)C(=O)O.
What is the InChIKey of 2-(1-carboxyethylamino)-3-methylbutanoic acid?
The InChIKey is MHWYRGPPKCKIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-(1-carboxyethylamino)-3-methylbutanoic acid?
2-(1-carboxyethylamino)-3-methylbutanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethylamino)-3-methylbutanoic acid is sourced from PubChem (CID 66171937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).