(2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid

C12H14N4O2 — CID 15060245

IUPAC(2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
SMILESN[C@@H](Cc1cn(Cc2ccccc2)nn1)C(=O)O
InChIInChI=1S/C12H14N4O2/c13-11(12(17)18)6-10-8-16(15-14-10)7-9-4-2-1-3-5-9/h1-5,8,11H,6-7,13H2,(H,17,18)/t11-/m0/s1
InChIKeyDTGYFIBILOKBCR-NSHDSACASA-N
MW246.27 g/mol
LogP0.28
Rot. Bonds5

About (2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid

(2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid (PubChem CID 15060245) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
PubChem CID15060245
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
SMILESN[C@@H](Cc1cn(Cc2ccccc2)nn1)C(=O)O
InChIInChI=1S/C12H14N4O2/c13-11(12(17)18)6-10-8-16(15-14-10)7-9-4-2-1-3-5-9/h1-5,8,11H,6-7,13H2,(H,17,18)/t11-/m0/s1
InChIKeyDTGYFIBILOKBCR-NSHDSACASA-N
XLogP0.28
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid (CID 15060245) is (2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid is N[C@@H](Cc1cn(Cc2ccccc2)nn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid?
The InChIKey is DTGYFIBILOKBCR-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N4O2/c13-11(12(17)18)6-10-8-16(15-14-10)7-9-4-2-1-3-5-9/h1-5,8,11H,6-7,13H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid?
(2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 15060245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).