(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid

C8H14N4O2 — CID 106702633

IUPAC(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
SMILESCC(C)n1ncnc1C[C@H](N)C(=O)O
InChIInChI=1S/C8H14N4O2/c1-5(2)12-7(10-4-11-12)3-6(9)8(13)14/h4-6H,3,9H2,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyAFIVVFBSYGDDHA-LURJTMIESA-N
MW198.23 g/mol
LogP-0.19
Rot. Bonds4

About (2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid

(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 106702633) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID106702633
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
SMILESCC(C)n1ncnc1C[C@H](N)C(=O)O
InChIInChI=1S/C8H14N4O2/c1-5(2)12-7(10-4-11-12)3-6(9)8(13)14/h4-6H,3,9H2,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyAFIVVFBSYGDDHA-LURJTMIESA-N
XLogP-0.19
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trifluoro-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999487
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 83149402
2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 146107348
1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol
CID 103454995
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
2-methyl-1-phenyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 104846308
1-(4-tert-butylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999770
3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114029038
[1-methylsulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-yl]hydrazine
CID 105214004
tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate
CID 106508993
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid (CID 106702633) is (2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid is CC(C)n1ncnc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is AFIVVFBSYGDDHA-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N4O2/c1-5(2)12-7(10-4-11-12)3-6(9)8(13)14/h4-6H,3,9H2,1-2H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid?
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 198.23 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 106702633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).