tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate

C12H23N3O3 — CID 102730728

IUPACtert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(NC1CC1)C(N)=O
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)14-7-6-9(10(13)16)15-8-4-5-8/h8-9,15H,4-7H2,1-3H3,(H2,13,16)(H,14,17)
InChIKeyDJANMWWURBVZPJ-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.51
Rot. Bonds6

About tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate

tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate (PubChem CID 102730728) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate
PubChem CID102730728
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(NC1CC1)C(N)=O
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)14-7-6-9(10(13)16)15-8-4-5-8/h8-9,15H,4-7H2,1-3H3,(H2,13,16)(H,14,17)
InChIKeyDJANMWWURBVZPJ-UHFFFAOYSA-N
XLogP0.51
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
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tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
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tert-butyl N-(3,3-dihydroxypropyl)carbamate
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2-(cyclopropylamino)-4-[2,2-dimethylpropyl(methyl)amino]butanamide
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tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
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tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
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tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate
CID 102730660
(2R)-2-(cyclohexylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
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CID 141409731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate (CID 102730728) is tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCC(NC1CC1)C(N)=O.
What is the InChIKey of tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate?
The InChIKey is DJANMWWURBVZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)14-7-6-9(10(13)16)15-8-4-5-8/h8-9,15H,4-7H2,1-3H3,(H2,13,16)(H,14,17).
What are the key properties of tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate?
tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate has a molecular weight of 257.33 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate is sourced from PubChem (CID 102730728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).