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

C9H17NO4 — CID 2760952

IUPAC3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10(4)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12)
InChIKeyBBIFRGBXCKOUBW-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.33
Rot. Bonds3

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

3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 2760952) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID2760952
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10(4)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12)
InChIKeyBBIFRGBXCKOUBW-UHFFFAOYSA-N
XLogP1.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 2760952) is 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is BBIFRGBXCKOUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10(4)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12).
What are the key properties of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 2760952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).