tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate

C16H32N2O3 — CID 87756695

IUPACtert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate
SMILESC=C(OC(C)(C)C)[C@@H](N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O3/c1-12(20-15(2,3)4)13(17)10-8-9-11-18-14(19)21-16(5,6)7/h13H,1,8-11,17H2,2-7H3,(H,18,19)/t13-/m0/s1
InChIKeyFDTJWZBANWPPAW-ZDUSSCGKSA-N
MW300.44 g/mol
LogP3.34
Rot. Bonds7

About tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate

tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate (PubChem CID 87756695) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate
PubChem CID87756695
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Nametert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate
SMILESC=C(OC(C)(C)C)[C@@H](N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O3/c1-12(20-15(2,3)4)13(17)10-8-9-11-18-14(19)21-16(5,6)7/h13H,1,8-11,17H2,2-7H3,(H,18,19)/t13-/m0/s1
InChIKeyFDTJWZBANWPPAW-ZDUSSCGKSA-N
XLogP3.34
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate (CID 87756695) is tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate is C=C(OC(C)(C)C)[C@@H](N)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate?
The InChIKey is FDTJWZBANWPPAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-12(20-15(2,3)4)13(17)10-8-9-11-18-14(19)21-16(5,6)7/h13H,1,8-11,17H2,2-7H3,(H,18,19)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate?
tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate has a molecular weight of 300.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate is sourced from PubChem (CID 87756695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).