3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol

C12H29N3O3S — CID 90779627

IUPAC3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol
SMILESCCCCNS(=O)(=O)NCC(O)C(N)CCC(C)C
InChIInChI=1S/C12H29N3O3S/c1-4-5-8-14-19(17,18)15-9-12(16)11(13)7-6-10(2)3/h10-12,14-16H,4-9,13H2,1-3H3
InChIKeyNEFGYJBMMVRJAH-UHFFFAOYSA-N
MW295.45 g/mol
LogP0.33
Rot. Bonds11

About 3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol

3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol (PubChem CID 90779627) has the molecular formula C12H29N3O3S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol.

Molecular Properties

Compound Name3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol
PubChem CID90779627
Molecular FormulaC12H29N3O3S
Molecular Weight295.45 g/mol
Exact Mass295.19
IUPAC Name3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol
SMILESCCCCNS(=O)(=O)NCC(O)C(N)CCC(C)C
InChIInChI=1S/C12H29N3O3S/c1-4-5-8-14-19(17,18)15-9-12(16)11(13)7-6-10(2)3/h10-12,14-16H,4-9,13H2,1-3H3
InChIKeyNEFGYJBMMVRJAH-UHFFFAOYSA-N
XLogP0.33
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol?
The IUPAC name of 3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol (CID 90779627) is 3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol.
What is the SMILES notation for 3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol?
The canonical SMILES for 3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol is CCCCNS(=O)(=O)NCC(O)C(N)CCC(C)C.
What is the InChIKey of 3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol?
The InChIKey is NEFGYJBMMVRJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3O3S/c1-4-5-8-14-19(17,18)15-9-12(16)11(13)7-6-10(2)3/h10-12,14-16H,4-9,13H2,1-3H3.
What are the key properties of 3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol?
3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol has a molecular weight of 295.45 g/mol, XLogP of 0.33, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(butylsulfamoylamino)-6-methylheptan-2-ol is sourced from PubChem (CID 90779627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).