(2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid

C9H10N4O2 — CID 91410584

IUPAC(2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid
SMILESC[C@H](Nc1cccc2n[nH]nc12)C(=O)O
InChIInChI=1S/C9H10N4O2/c1-5(9(14)15)10-6-3-2-4-7-8(6)12-13-11-7/h2-5,10H,1H3,(H,14,15)(H,11,12,13)/t5-/m0/s1
InChIKeyXXNPJFLVVKNQDZ-YFKPBYRVSA-N
MW206.20 g/mol
LogP0.84
Rot. Bonds3

About (2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid

(2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid (PubChem CID 91410584) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is (2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid
PubChem CID91410584
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name(2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid
SMILESC[C@H](Nc1cccc2n[nH]nc12)C(=O)O
InChIInChI=1S/C9H10N4O2/c1-5(9(14)15)10-6-3-2-4-7-8(6)12-13-11-7/h2-5,10H,1H3,(H,14,15)(H,11,12,13)/t5-/m0/s1
InChIKeyXXNPJFLVVKNQDZ-YFKPBYRVSA-N
XLogP0.84
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid?
The IUPAC name of (2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid (CID 91410584) is (2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid is C[C@H](Nc1cccc2n[nH]nc12)C(=O)O.
What is the InChIKey of (2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid?
The InChIKey is XXNPJFLVVKNQDZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-5(9(14)15)10-6-3-2-4-7-8(6)12-13-11-7/h2-5,10H,1H3,(H,14,15)(H,11,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid?
(2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2H-benzotriazol-4-ylamino)propanoic acid is sourced from PubChem (CID 91410584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).