1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane

C10H23N3O4S — CID 174632214

IUPAC1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane
SMILESCN(CCCCNC(=O)OC(C)(C)C)NS(=O)O
InChIInChI=1S/C10H23N3O4S/c1-10(2,3)17-9(14)11-7-5-6-8-13(4)12-18(15)16/h12H,5-8H2,1-4H3,(H,11,14)(H,15,16)
InChIKeyFKBLNILJRVRVLS-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.86
Rot. Bonds7

About 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane

1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane (PubChem CID 174632214) has the molecular formula C10H23N3O4S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane
PubChem CID174632214
Molecular FormulaC10H23N3O4S
Molecular Weight281.38 g/mol
Exact Mass281.14
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane
SMILESCN(CCCCNC(=O)OC(C)(C)C)NS(=O)O
InChIInChI=1S/C10H23N3O4S/c1-10(2,3)17-9(14)11-7-5-6-8-13(4)12-18(15)16/h12H,5-8H2,1-4H3,(H,11,14)(H,15,16)
InChIKeyFKBLNILJRVRVLS-UHFFFAOYSA-N
XLogP0.86
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
tert-butyl N-(4-methylsulfinylbutyl)carbamate
CID 176958656
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate
CID 129112999
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
CID 134183090
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate
CID 177165285
3-aminopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
CID 87447033
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane (CID 174632214) is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane is CN(CCCCNC(=O)OC(C)(C)C)NS(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane?
The InChIKey is FKBLNILJRVRVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O4S/c1-10(2,3)17-9(14)11-7-5-6-8-13(4)12-18(15)16/h12H,5-8H2,1-4H3,(H,11,14)(H,15,16).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane?
1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane has a molecular weight of 281.38 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane is sourced from PubChem (CID 174632214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).