tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate

C14H28N2O4S2 — CID 87197221

IUPACtert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(S)C(S)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O4S2/c1-13(2,3)19-11(17)15-8-7-9(21)10(22)16-12(18)20-14(4,5)6/h9-10,21-22H,7-8H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyRZUAQRKWSXPNPL-UHFFFAOYSA-N
MW352.52 g/mol
LogP2.98
Rot. Bonds5

About tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate

tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate (PubChem CID 87197221) has the molecular formula C14H28N2O4S2 and a molecular weight of 352.52 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate
PubChem CID87197221
Molecular FormulaC14H28N2O4S2
Molecular Weight352.52 g/mol
Exact Mass352.15
IUPAC Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(S)C(S)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O4S2/c1-13(2,3)19-11(17)15-8-7-9(21)10(22)16-12(18)20-14(4,5)6/h9-10,21-22H,7-8H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyRZUAQRKWSXPNPL-UHFFFAOYSA-N
XLogP2.98
TPSA76.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131165923
tert-butyl N-[(3R)-3,4-dihydroxybutyl]carbamate
CID 10330583
tert-butyl N-(3-methoxybutyl)carbamate
CID 126989537
tert-butyl N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]carbamate
CID 142165628
(2R,3R)-3-fluoro-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123459730
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397
tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
CID 108864561
methyl 3-fluoro-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 75152414
tert-butyl N-[4-methyl-5-(3-methylbutylamino)-5-oxopentan-2-yl]carbamate
CID 118278562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate (CID 87197221) is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate is CC(C)(C)OC(=O)NCCC(S)C(S)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate?
The InChIKey is RZUAQRKWSXPNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4S2/c1-13(2,3)19-11(17)15-8-7-9(21)10(22)16-12(18)20-14(4,5)6/h9-10,21-22H,7-8H2,1-6H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate?
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate has a molecular weight of 352.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate is sourced from PubChem (CID 87197221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).