(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid

C10H16N4O4 — CID 68783652

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn[nH]n1)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-10(2,3)18-9(17)12-7(8(15)16)4-6-5-11-14-13-6/h5,7H,4H2,1-3H3,(H,12,17)(H,15,16)(H,11,13,14)/t7-/m0/s1
InChIKeyOCCNGLGUUDQJOS-ZETCQYMHSA-N
MW256.26 g/mol
LogP0.33
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid (PubChem CID 68783652) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid
PubChem CID68783652
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn[nH]n1)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-10(2,3)18-9(17)12-7(8(15)16)4-6-5-11-14-13-6/h5,7H,4H2,1-3H3,(H,12,17)(H,15,16)(H,11,13,14)/t7-/m0/s1
InChIKeyOCCNGLGUUDQJOS-ZETCQYMHSA-N
XLogP0.33
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid (CID 68783652) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cn[nH]n1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid?
The InChIKey is OCCNGLGUUDQJOS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-10(2,3)18-9(17)12-7(8(15)16)4-6-5-11-14-13-6/h5,7H,4H2,1-3H3,(H,12,17)(H,15,16)(H,11,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid has a molecular weight of 256.26 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoic acid is sourced from PubChem (CID 68783652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).