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

C13H17NO4 — CID 749024

IUPAC(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyCLSLDFKGBNDDJJ-LBPRGKRZSA-N
MW251.28 g/mol
LogP1.29
Rot. Bonds6

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

(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid (PubChem CID 749024) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid
PubChem CID749024
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyCLSLDFKGBNDDJJ-LBPRGKRZSA-N
XLogP1.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid (CID 749024) is (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid is CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
The InChIKey is CLSLDFKGBNDDJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid is sourced from PubChem (CID 749024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).