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

C13H17NO3 — CID 853958

IUPAC(2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(2)12(13(16)17)14-11(15)8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyFJGOZOLLBLTSIJ-LBPRGKRZSA-N
MW235.28 g/mol
LogP1.45
Rot. Bonds5

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

(2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid (PubChem CID 853958) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid
PubChem CID853958
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(2)12(13(16)17)14-11(15)8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyFJGOZOLLBLTSIJ-LBPRGKRZSA-N
XLogP1.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid (CID 853958) is (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid?
The InChIKey is FJGOZOLLBLTSIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)12(13(16)17)14-11(15)8-10-6-4-3-5-7-10/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-phenylacetyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoic acid is sourced from PubChem (CID 853958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).