(2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid

C9H10N4O2 — CID 12042114

IUPAC(2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid
SMILESN[C@@H](Cn1nnc2ccccc21)C(=O)O
InChIInChI=1S/C9H10N4O2/c10-6(9(14)15)5-13-8-4-2-1-3-7(8)11-12-13/h1-4,6H,5,10H2,(H,14,15)/t6-/m0/s1
InChIKeyKUSYHKJDHRKVGS-LURJTMIESA-N
MW206.21 g/mol
LogP-0.16
Rot. Bonds3

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

(2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid (PubChem CID 12042114) has the molecular formula C9H10N4O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is (2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid
PubChem CID12042114
Molecular FormulaC9H10N4O2
Molecular Weight206.21 g/mol
Exact Mass206.08
IUPAC Name(2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid
SMILESN[C@@H](Cn1nnc2ccccc21)C(=O)O
InChIInChI=1S/C9H10N4O2/c10-6(9(14)15)5-13-8-4-2-1-3-7(8)11-12-13/h1-4,6H,5,10H2,(H,14,15)/t6-/m0/s1
InChIKeyKUSYHKJDHRKVGS-LURJTMIESA-N
XLogP-0.16
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 5-0.16
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-(benzotriazol-1-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid (CID 12042114) is (2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid is N[C@@H](Cn1nnc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid?
The InChIKey is KUSYHKJDHRKVGS-LURJTMIESA-N. The full InChI is InChI=1S/C9H10N4O2/c10-6(9(14)15)5-13-8-4-2-1-3-7(8)11-12-13/h1-4,6H,5,10H2,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid?
(2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid has a molecular weight of 206.21 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(benzotriazol-1-yl)propanoic acid is sourced from PubChem (CID 12042114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).