(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid

C13H17NO4 — CID 712434

IUPAC(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m1/s1
InChIKeyCANZBRDGRHNSGZ-LLVKDONJSA-N
MW251.28 g/mol
LogP2.02
Rot. Bonds5

About (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid

(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 712434) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID712434
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m1/s1
InChIKeyCANZBRDGRHNSGZ-LLVKDONJSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic 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 (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid (CID 712434) is (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid is CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is CANZBRDGRHNSGZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 712434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).