2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate

C14H30NO5PS — CID 134232882

IUPAC2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate
SMILESCC(C)OP(=O)(OC(C)C(C)C)SCCOC(=O)C(C)(C)N
InChIInChI=1S/C14H30NO5PS/c1-10(2)12(5)20-21(17,19-11(3)4)22-9-8-18-13(16)14(6,7)15/h10-12H,8-9,15H2,1-7H3
InChIKeyBAANKOUWRILMCS-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.59
Rot. Bonds10

About 2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate

2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate (PubChem CID 134232882) has the molecular formula C14H30NO5PS and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate
PubChem CID134232882
Molecular FormulaC14H30NO5PS
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate
SMILESCC(C)OP(=O)(OC(C)C(C)C)SCCOC(=O)C(C)(C)N
InChIInChI=1S/C14H30NO5PS/c1-10(2)12(5)20-21(17,19-11(3)4)22-9-8-18-13(16)14(6,7)15/h10-12H,8-9,15H2,1-7H3
InChIKeyBAANKOUWRILMCS-UHFFFAOYSA-N
XLogP3.59
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate?
The IUPAC name of 2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate (CID 134232882) is 2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate.
What is the SMILES notation for 2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate?
The canonical SMILES for 2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate is CC(C)OP(=O)(OC(C)C(C)C)SCCOC(=O)C(C)(C)N.
What is the InChIKey of 2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate?
The InChIKey is BAANKOUWRILMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO5PS/c1-10(2)12(5)20-21(17,19-11(3)4)22-9-8-18-13(16)14(6,7)15/h10-12H,8-9,15H2,1-7H3.
What are the key properties of 2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate?
2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate has a molecular weight of 355.44 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate is sourced from PubChem (CID 134232882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).