tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate

C16H32N2O3S — CID 74073953

IUPACtert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)C(CCCCCS)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O3S/c1-15(2,3)18-13(19)12(10-8-7-9-11-22)17-14(20)21-16(4,5)6/h12,22H,7-11H2,1-6H3,(H,17,20)(H,18,19)
InChIKeyFYJYSSQDWGZNHS-UHFFFAOYSA-N
MW332.51 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate

tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate (PubChem CID 74073953) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
PubChem CID74073953
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Nametert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)C(CCCCCS)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O3S/c1-15(2,3)18-13(19)12(10-8-7-9-11-22)17-14(20)21-16(4,5)6/h12,22H,7-11H2,1-6H3,(H,17,20)(H,18,19)
InChIKeyFYJYSSQDWGZNHS-UHFFFAOYSA-N
XLogP3.28
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
CID 11844893
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
[4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 158703324
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
CID 11097723
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate (CID 74073953) is tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate is CC(C)(C)NC(=O)C(CCCCCS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate?
The InChIKey is FYJYSSQDWGZNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-15(2,3)18-13(19)12(10-8-7-9-11-22)17-14(20)21-16(4,5)6/h12,22H,7-11H2,1-6H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate?
tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate has a molecular weight of 332.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate is sourced from PubChem (CID 74073953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).