3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid

C14H19NO4 — CID 5240270

IUPAC3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-10(2)12(13(16)17)15(3)14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,16,17)
InChIKeyNNEHOKZDWLJKHP-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.36
Rot. Bonds5

About 3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid

3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid (PubChem CID 5240270) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
PubChem CID5240270
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-10(2)12(13(16)17)15(3)14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,16,17)
InChIKeyNNEHOKZDWLJKHP-UHFFFAOYSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid (CID 5240270) is 3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid is CC(C)C(C(=O)O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of 3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The InChIKey is NNEHOKZDWLJKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10(2)12(13(16)17)15(3)14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 5240270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).