ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate

C13H27NO3S — CID 66104100

IUPACethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCSCC(C)CO)NC(C)C
InChIInChI=1S/C13H27NO3S/c1-5-17-13(16)12(14-10(2)3)6-7-18-9-11(4)8-15/h10-12,14-15H,5-9H2,1-4H3
InChIKeyXJVFNJWZQCRGOE-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.67
Rot. Bonds10

About ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate

ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate (PubChem CID 66104100) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate
PubChem CID66104100
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Nameethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCSCC(C)CO)NC(C)C
InChIInChI=1S/C13H27NO3S/c1-5-17-13(16)12(14-10(2)3)6-7-18-9-11(4)8-15/h10-12,14-15H,5-9H2,1-4H3
InChIKeyXJVFNJWZQCRGOE-UHFFFAOYSA-N
XLogP1.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
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 ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate (CID 66104100) is ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate is CCOC(=O)C(CCSCC(C)CO)NC(C)C.
What is the InChIKey of ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The InChIKey is XJVFNJWZQCRGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-5-17-13(16)12(14-10(2)3)6-7-18-9-11(4)8-15/h10-12,14-15H,5-9H2,1-4H3.
What are the key properties of ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate?
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate has a molecular weight of 277.43 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 66104100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).