tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate

C11H25N3O4S — CID 118426392

IUPACtert-butyl 4-(3-aminopropylsulfamoylamino)butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)NCCCN
InChIInChI=1S/C11H25N3O4S/c1-11(2,3)18-10(15)6-4-8-13-19(16,17)14-9-5-7-12/h13-14H,4-9,12H2,1-3H3
InChIKeyRKROSUXAYACVJW-UHFFFAOYSA-N
MW295.41 g/mol
LogP-0.12
Rot. Bonds9

About tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate

tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate (PubChem CID 118426392) has the molecular formula C11H25N3O4S and a molecular weight of 295.41 g/mol. Its IUPAC name is tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(3-aminopropylsulfamoylamino)butanoate
PubChem CID118426392
Molecular FormulaC11H25N3O4S
Molecular Weight295.41 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 4-(3-aminopropylsulfamoylamino)butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)NCCCN
InChIInChI=1S/C11H25N3O4S/c1-11(2,3)18-10(15)6-4-8-13-19(16,17)14-9-5-7-12/h13-14H,4-9,12H2,1-3H3
InChIKeyRKROSUXAYACVJW-UHFFFAOYSA-N
XLogP-0.12
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate?
The IUPAC name of tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate (CID 118426392) is tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate.
What is the SMILES notation for tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate?
The canonical SMILES for tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate is CC(C)(C)OC(=O)CCCNS(=O)(=O)NCCCN.
What is the InChIKey of tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate?
The InChIKey is RKROSUXAYACVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O4S/c1-11(2,3)18-10(15)6-4-8-13-19(16,17)14-9-5-7-12/h13-14H,4-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate?
tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate has a molecular weight of 295.41 g/mol, XLogP of -0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate is sourced from PubChem (CID 118426392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).