tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate

C13H24N2O3 — CID 87692073

IUPACtert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate
SMILESC=CC(=O)NC(N)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-5-11(16)15-10(14)8-6-7-9-12(17)18-13(2,3)4/h5,10H,1,6-9,14H2,2-4H3,(H,15,16)
InChIKeyKVPCZOQRHOXHPY-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.48
Rot. Bonds7

About tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate

tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate (PubChem CID 87692073) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate
PubChem CID87692073
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate
SMILESC=CC(=O)NC(N)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-5-11(16)15-10(14)8-6-7-9-12(17)18-13(2,3)4/h5,10H,1,6-9,14H2,2-4H3,(H,15,16)
InChIKeyKVPCZOQRHOXHPY-UHFFFAOYSA-N
XLogP1.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
CID 145043689
tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
CID 176967754
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl (6R)-6-methyl-9-oxononanoate
CID 10490374
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 156645997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate?
The IUPAC name of tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate (CID 87692073) is tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate.
What is the SMILES notation for tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate?
The canonical SMILES for tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate is C=CC(=O)NC(N)CCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate?
The InChIKey is KVPCZOQRHOXHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-11(16)15-10(14)8-6-7-9-12(17)18-13(2,3)4/h5,10H,1,6-9,14H2,2-4H3,(H,15,16).
What are the key properties of tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate?
tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate has a molecular weight of 256.35 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate is sourced from PubChem (CID 87692073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).