(3S)-3-amino-2-benzyl-4-cyanobutanoic acid

C12H14N2O2 — CID 70061717

IUPAC(3S)-3-amino-2-benzyl-4-cyanobutanoic acid
SMILESN#CC[C@H](N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O2/c13-7-6-11(14)10(12(15)16)8-9-4-2-1-3-5-9/h1-5,10-11H,6,8,14H2,(H,15,16)/t10?,11-/m0/s1
InChIKeyLUMKBZMXGJFGPM-DTIOYNMSSA-N
MW218.26 g/mol
LogP1.17
Rot. Bonds5

About (3S)-3-amino-2-benzyl-4-cyanobutanoic acid

(3S)-3-amino-2-benzyl-4-cyanobutanoic acid (PubChem CID 70061717) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (3S)-3-amino-2-benzyl-4-cyanobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-2-benzyl-4-cyanobutanoic acid
PubChem CID70061717
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(3S)-3-amino-2-benzyl-4-cyanobutanoic acid
SMILESN#CC[C@H](N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O2/c13-7-6-11(14)10(12(15)16)8-9-4-2-1-3-5-9/h1-5,10-11H,6,8,14H2,(H,15,16)/t10?,11-/m0/s1
InChIKeyLUMKBZMXGJFGPM-DTIOYNMSSA-N
XLogP1.17
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-amino-3-hydroxy-5-phenylpentanenitrile
CID 70364729
(3S)-3-amino-4-azido-2-benzylbutanoic acid
CID 142639900
CID 70476310
CID 70476310
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
cyanomethyl (2S)-2-amino-3-phenylpropanoate
CID 54189157
3-benzyl-4-cyanobutanamide;ethane
CID 91312896
2-benzyl-3-iodobutanedioic acid
CID 18967028
2-amino-3-benzyl-4-hydroxypent-4-enoic acid
CID 143364483
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-benzyl-4-cyanobutanoic acid?
The IUPAC name of (3S)-3-amino-2-benzyl-4-cyanobutanoic acid (CID 70061717) is (3S)-3-amino-2-benzyl-4-cyanobutanoic acid.
What is the SMILES notation for (3S)-3-amino-2-benzyl-4-cyanobutanoic acid?
The canonical SMILES for (3S)-3-amino-2-benzyl-4-cyanobutanoic acid is N#CC[C@H](N)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-amino-2-benzyl-4-cyanobutanoic acid?
The InChIKey is LUMKBZMXGJFGPM-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-7-6-11(14)10(12(15)16)8-9-4-2-1-3-5-9/h1-5,10-11H,6,8,14H2,(H,15,16)/t10?,11-/m0/s1.
What are the key properties of (3S)-3-amino-2-benzyl-4-cyanobutanoic acid?
(3S)-3-amino-2-benzyl-4-cyanobutanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-benzyl-4-cyanobutanoic acid is sourced from PubChem (CID 70061717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).