(2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H26N4O6 — CID 68785420

IUPAC(2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn(COC(=O)C(C)(C)C)nn1)C(=O)O
InChIInChI=1S/C16H26N4O6/c1-15(2,3)13(23)25-9-20-8-10(18-19-20)7-11(12(21)22)17-14(24)26-16(4,5)6/h8,11H,7,9H2,1-6H3,(H,17,24)(H,21,22)/t11-/m0/s1
InChIKeyOISQWNFISBYJFA-NSHDSACASA-N
MW370.41 g/mol
LogP1.35
Rot. Bonds6

About (2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 68785420) has the molecular formula C16H26N4O6 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID68785420
Molecular FormulaC16H26N4O6
Molecular Weight370.41 g/mol
Exact Mass370.19
IUPAC Name(2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn(COC(=O)C(C)(C)C)nn1)C(=O)O
InChIInChI=1S/C16H26N4O6/c1-15(2,3)13(23)25-9-20-8-10(18-19-20)7-11(12(21)22)17-14(24)26-16(4,5)6/h8,11H,7,9H2,1-6H3,(H,17,24)(H,21,22)/t11-/m0/s1
InChIKeyOISQWNFISBYJFA-NSHDSACASA-N
XLogP1.35
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 68785420) is (2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cn(COC(=O)C(C)(C)C)nn1)C(=O)O.
What is the InChIKey of (2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is OISQWNFISBYJFA-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N4O6/c1-15(2,3)13(23)25-9-20-8-10(18-19-20)7-11(12(21)22)17-14(24)26-16(4,5)6/h8,11H,7,9H2,1-6H3,(H,17,24)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 370.41 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 68785420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).