3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid

C14H26N2O6 — CID 22251382

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O6/c1-13(2,3)21-11(19)15-7-9(10(17)18)8-16-12(20)22-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyPEFPWDFBUBZOCE-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.74
Rot. Bonds5

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid (PubChem CID 22251382) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid
PubChem CID22251382
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O6/c1-13(2,3)21-11(19)15-7-9(10(17)18)8-16-12(20)22-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyPEFPWDFBUBZOCE-UHFFFAOYSA-N
XLogP1.74
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid (CID 22251382) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid is CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid?
The InChIKey is PEFPWDFBUBZOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O6/c1-13(2,3)21-11(19)15-7-9(10(17)18)8-16-12(20)22-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,16,20)(H,17,18).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoic acid is sourced from PubChem (CID 22251382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).