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

C19H36N2O3S — CID 11844893

IUPACtert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H36N2O3S/c1-19(2,3)24-18(23)21-16(13-9-6-10-14-25)17(22)20-15-11-7-4-5-8-12-15/h15-16,25H,4-14H2,1-3H3,(H,20,22)(H,21,23)/t16-/m0/s1
InChIKeyRTVMPAGMFUPGRI-INIZCTEOSA-N
MW372.58 g/mol
LogP4.21
Rot. Bonds8

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

tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate (PubChem CID 11844893) has the molecular formula C19H36N2O3S and a molecular weight of 372.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
PubChem CID11844893
Molecular FormulaC19H36N2O3S
Molecular Weight372.58 g/mol
Exact Mass372.24
IUPAC Nametert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H36N2O3S/c1-19(2,3)24-18(23)21-16(13-9-6-10-14-25)17(22)20-15-11-7-4-5-8-12-15/h15-16,25H,4-14H2,1-3H3,(H,20,22)(H,21,23)/t16-/m0/s1
InChIKeyRTVMPAGMFUPGRI-INIZCTEOSA-N
XLogP4.21
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.21
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-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
CID 74073953
(2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide
CID 23634894
tert-butyl N-[(2R)-1-(cyclohexylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate;carbonic acid
CID 68800624
tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate
CID 176696272
tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 135032048
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-cyclohexylcyclohexanamine
CID 12017189
tert-butyl N-[(2S)-5-cyclopentyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 166553850
S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate
CID 23634765
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
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
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate (CID 11844893) is tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate?
The InChIKey is RTVMPAGMFUPGRI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H36N2O3S/c1-19(2,3)24-18(23)21-16(13-9-6-10-14-25)17(22)20-15-11-7-4-5-8-12-15/h15-16,25H,4-14H2,1-3H3,(H,20,22)(H,21,23)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate has a molecular weight of 372.58 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate is sourced from PubChem (CID 11844893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).