N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide

C16H32N2O2S — CID 2932047

IUPACN-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide
SMILESCC(C)CCNC(=O)CCSCCC(=O)NCCC(C)C
InChIInChI=1S/C16H32N2O2S/c1-13(2)5-9-17-15(19)7-11-21-12-8-16(20)18-10-6-14(3)4/h13-14H,5-12H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyGGSAQIDCXHERIW-UHFFFAOYSA-N
MW316.51 g/mol
LogP2.82
Rot. Bonds12

About N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide

N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide (PubChem CID 2932047) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide
PubChem CID2932047
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC NameN-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide
SMILESCC(C)CCNC(=O)CCSCCC(=O)NCCC(C)C
InChIInChI=1S/C16H32N2O2S/c1-13(2)5-9-17-15(19)7-11-21-12-8-16(20)18-10-6-14(3)4/h13-14H,5-12H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyGGSAQIDCXHERIW-UHFFFAOYSA-N
XLogP2.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide?
The IUPAC name of N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide (CID 2932047) is N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide.
What is the SMILES notation for N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide?
The canonical SMILES for N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide is CC(C)CCNC(=O)CCSCCC(=O)NCCC(C)C.
What is the InChIKey of N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide?
The InChIKey is GGSAQIDCXHERIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-13(2)5-9-17-15(19)7-11-21-12-8-16(20)18-10-6-14(3)4/h13-14H,5-12H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide?
N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide has a molecular weight of 316.51 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-[3-(3-methylbutylamino)-3-oxopropyl]sulfanylpropanamide is sourced from PubChem (CID 2932047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).