1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol

C19H42N2O4S — CID 166719410

IUPAC1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol
SMILESCSCCCOCC(O)CNC(C)COC(C)(C)COC(C)(C)C(C)N
InChIInChI=1S/C19H42N2O4S/c1-15(21-11-17(22)13-23-9-8-10-26-7)12-24-18(3,4)14-25-19(5,6)16(2)20/h15-17,21-22H,8-14,20H2,1-7H3
InChIKeyLVXXQHJCZMWJMW-UHFFFAOYSA-N
MW394.62 g/mol
LogP2.03
Rot. Bonds16

About 1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol

1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol (PubChem CID 166719410) has the molecular formula C19H42N2O4S and a molecular weight of 394.62 g/mol. Its IUPAC name is 1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol
PubChem CID166719410
Molecular FormulaC19H42N2O4S
Molecular Weight394.62 g/mol
Exact Mass394.29
IUPAC Name1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol
SMILESCSCCCOCC(O)CNC(C)COC(C)(C)COC(C)(C)C(C)N
InChIInChI=1S/C19H42N2O4S/c1-15(21-11-17(22)13-23-9-8-10-26-7)12-24-18(3,4)14-25-19(5,6)16(2)20/h15-17,21-22H,8-14,20H2,1-7H3
InChIKeyLVXXQHJCZMWJMW-UHFFFAOYSA-N
XLogP2.03
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.62
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol?
The IUPAC name of 1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol (CID 166719410) is 1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol?
The canonical SMILES for 1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol is CSCCCOCC(O)CNC(C)COC(C)(C)COC(C)(C)C(C)N.
What is the InChIKey of 1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol?
The InChIKey is LVXXQHJCZMWJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N2O4S/c1-15(21-11-17(22)13-23-9-8-10-26-7)12-24-18(3,4)14-25-19(5,6)16(2)20/h15-17,21-22H,8-14,20H2,1-7H3.
What are the key properties of 1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol?
1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol has a molecular weight of 394.62 g/mol, XLogP of 2.03, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(3-amino-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]oxypropan-2-ylamino]-3-(3-methylsulfanylpropoxy)propan-2-ol is sourced from PubChem (CID 166719410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).