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

C12H23NO4 — CID 42656893

IUPAC3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCCCCN(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-5-6-8-13(9-7-10(14)15)11(16)17-12(2,3)4/h5-9H2,1-4H3,(H,14,15)
InChIKeyXNUYSRFOECWJPP-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.50
Rot. Bonds6

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

3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 42656893) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID42656893
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCCCCN(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-5-6-8-13(9-7-10(14)15)11(16)17-12(2,3)4/h5-9H2,1-4H3,(H,14,15)
InChIKeyXNUYSRFOECWJPP-UHFFFAOYSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365
11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid
CID 10500427
3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 155021024
2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid
CID 90330196
3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
CID 123332109
tert-butyl N-(5-oxoheptyl)-N-propylcarbamate
CID 89128098
tert-butyl N-[5-(methylamino)pentyl]-N-propylcarbamate
CID 122608338
tert-butyl N-(8-azidooctyl)-N-butylcarbamate
CID 58079640
3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
CID 118973522
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 42656893) is 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CCCCN(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is XNUYSRFOECWJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-6-8-13(9-7-10(14)15)11(16)17-12(2,3)4/h5-9H2,1-4H3,(H,14,15).
What are the key properties of 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 42656893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).