propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C12H23NO4 — CID 22406400

IUPACpropan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(CC(=O)OC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)16-10(14)7-9(3)13-11(15)17-12(4,5)6/h8-9H,7H2,1-6H3,(H,13,15)
InChIKeyPZWZCLWFDNPUOH-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.24
Rot. Bonds4

About propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 22406400) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID22406400
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namepropan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(CC(=O)OC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)16-10(14)7-9(3)13-11(15)17-12(4,5)6/h8-9H,7H2,1-6H3,(H,13,15)
InChIKeyPZWZCLWFDNPUOH-UHFFFAOYSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid
CID 59912082
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
CID 178200147
tert-butyl N-[4-(2-methylhydrazinyl)-4-oxobutan-2-yl]carbamate
CID 116849757
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate
CID 94527750
methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate
CID 155368881
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate
CID 130294561
tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate
CID 101058178
tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate
CID 177284674

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 22406400) is propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(CC(=O)OC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is PZWZCLWFDNPUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)16-10(14)7-9(3)13-11(15)17-12(4,5)6/h8-9H,7H2,1-6H3,(H,13,15).
What are the key properties of propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 245.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 22406400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).