N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide

C11H24N2O3S — CID 54533737

IUPACN-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCSCCCN
InChIInChI=1S/C11H24N2O3S/c1-11(2,8-14)9(15)10(16)13-5-7-17-6-3-4-12/h9,14-15H,3-8,12H2,1-2H3,(H,13,16)
InChIKeyYYIWCWDSEDVXSH-UHFFFAOYSA-N
MW264.39 g/mol
LogP-0.44
Rot. Bonds9

About N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide

N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 54533737) has the molecular formula C11H24N2O3S and a molecular weight of 264.39 g/mol. Its IUPAC name is N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID54533737
Molecular FormulaC11H24N2O3S
Molecular Weight264.39 g/mol
Exact Mass264.15
IUPAC NameN-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCSCCCN
InChIInChI=1S/C11H24N2O3S/c1-11(2,8-14)9(15)10(16)13-5-7-17-6-3-4-12/h9,14-15H,3-8,12H2,1-2H3,(H,13,16)
InChIKeyYYIWCWDSEDVXSH-UHFFFAOYSA-N
XLogP-0.44
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
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 N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide (CID 54533737) is N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide is CC(C)(CO)C(O)C(=O)NCCSCCCN.
What is the InChIKey of N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is YYIWCWDSEDVXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O3S/c1-11(2,8-14)9(15)10(16)13-5-7-17-6-3-4-12/h9,14-15H,3-8,12H2,1-2H3,(H,13,16).
What are the key properties of N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 264.39 g/mol, XLogP of -0.44, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminopropylsulfanyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 54533737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).