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

C12H23NO4 — CID 42695541

IUPAC3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCCC(C)N(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-9(2)13(8-7-10(14)15)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3,(H,14,15)
InChIKeyBGBJMNJGSIVYKJ-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.50
Rot. Bonds5

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

3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 42695541) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID42695541
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCCC(C)N(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-9(2)13(8-7-10(14)15)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3,(H,14,15)
InChIKeyBGBJMNJGSIVYKJ-UHFFFAOYSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 42695541) is 3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CCC(C)N(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is BGBJMNJGSIVYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-9(2)13(8-7-10(14)15)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 42695541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).