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

C14H19NO4 — CID 7016371

IUPAC(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILESCC(C)[C@@H](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)/t12-/m0/s1
InChIKeyNNEHOKZDWLJKHP-LBPRGKRZSA-N
MW265.31 g/mol
LogP2.36
Rot. Bonds5

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

(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid (PubChem CID 7016371) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
PubChem CID7016371
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILESCC(C)[C@@H](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)/t12-/m0/s1
InChIKeyNNEHOKZDWLJKHP-LBPRGKRZSA-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 (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid (CID 7016371) is (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The InChIKey is NNEHOKZDWLJKHP-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
(2S)-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 (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 7016371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).