(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid

C10H18N4O2 — CID 83195321

IUPAC(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
SMILESCC(C)Cn1ncnc1CN[C@@H](C)C(=O)O
InChIInChI=1S/C10H18N4O2/c1-7(2)5-14-9(12-6-13-14)4-11-8(3)10(15)16/h6-8,11H,4-5H2,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyGWTGERYPMFTITI-QMMMGPOBSA-N
MW226.28 g/mol
LogP0.50
Rot. Bonds6

About (2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid

(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid (PubChem CID 83195321) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
PubChem CID83195321
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
SMILESCC(C)Cn1ncnc1CN[C@@H](C)C(=O)O
InChIInChI=1S/C10H18N4O2/c1-7(2)5-14-9(12-6-13-14)4-11-8(3)10(15)16/h6-8,11H,4-5H2,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyGWTGERYPMFTITI-QMMMGPOBSA-N
XLogP0.50
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanamide
CID 103108669
4,4-dimethyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]pentan-1-ol
CID 104627997
3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol
CID 106160760
3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
CID 79789679
(1R)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-4-ylethanamine
CID 81409705
(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81353293
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
(2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid
CID 107774388
(1R)-1-(furan-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81400665
(1R)-1-(2-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81378193
5-hydroxy-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-2-one
CID 103343846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid (CID 83195321) is (2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid is CC(C)Cn1ncnc1CN[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid?
The InChIKey is GWTGERYPMFTITI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-7(2)5-14-9(12-6-13-14)4-11-8(3)10(15)16/h6-8,11H,4-5H2,1-3H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid?
(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid is sourced from PubChem (CID 83195321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).