1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid

C11H18N4O4 — CID 95735442

IUPAC1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid
SMILESC[C@@H](Cn1cc(C(=O)O)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-7(12-10(18)19-11(2,3)4)5-15-6-8(9(16)17)13-14-15/h6-7H,5H2,1-4H3,(H,12,18)(H,16,17)/t7-/m0/s1
InChIKeyCOVGRXRQBWTEDL-ZETCQYMHSA-N
MW270.29 g/mol
LogP0.89
Rot. Bonds4

About 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid

1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid (PubChem CID 95735442) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid
PubChem CID95735442
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid
SMILESC[C@@H](Cn1cc(C(=O)O)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-7(12-10(18)19-11(2,3)4)5-15-6-8(9(16)17)13-14-15/h6-7H,5H2,1-4H3,(H,12,18)(H,16,17)/t7-/m0/s1
InChIKeyCOVGRXRQBWTEDL-ZETCQYMHSA-N
XLogP0.89
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid (CID 95735442) is 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid is C[C@@H](Cn1cc(C(=O)O)nn1)NC(=O)OC(C)(C)C.
What is the InChIKey of 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid?
The InChIKey is COVGRXRQBWTEDL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-7(12-10(18)19-11(2,3)4)5-15-6-8(9(16)17)13-14-15/h6-7H,5H2,1-4H3,(H,12,18)(H,16,17)/t7-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid?
1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 95735442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).