(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid

C15H24N4O6 — CID 10808167

IUPAC(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cn1cncn1)C(=O)O
InChIInChI=1S/C15H24N4O6/c1-14(2,3)24-12(22)19(13(23)25-15(4,5)6)10(11(20)21)7-18-9-16-8-17-18/h8-10H,7H2,1-6H3,(H,20,21)/t10-/m0/s1
InChIKeyQWMUCIIAJIYXDD-JTQLQIEISA-N
MW356.38 g/mol
LogP1.90
Rot. Bonds4

About (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid

(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 10808167) has the molecular formula C15H24N4O6 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID10808167
Molecular FormulaC15H24N4O6
Molecular Weight356.38 g/mol
Exact Mass356.17
IUPAC Name(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cn1cncn1)C(=O)O
InChIInChI=1S/C15H24N4O6/c1-14(2,3)24-12(22)19(13(23)25-15(4,5)6)10(11(20)21)7-18-9-16-8-17-18/h8-10H,7H2,1-6H3,(H,20,21)/t10-/m0/s1
InChIKeyQWMUCIIAJIYXDD-JTQLQIEISA-N
XLogP1.90
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid (CID 10808167) is (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cn1cncn1)C(=O)O.
What is the InChIKey of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is QWMUCIIAJIYXDD-JTQLQIEISA-N. The full InChI is InChI=1S/C15H24N4O6/c1-14(2,3)24-12(22)19(13(23)25-15(4,5)6)10(11(20)21)7-18-9-16-8-17-18/h8-10H,7H2,1-6H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid?
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 356.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 10808167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).