4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate

C16H31NO4S — CID 6425906

IUPAC4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)NC(CCSC)C(=O)OCCCC(C)C
InChIInChI=1S/C16H31NO4S/c1-5-6-10-21-16(19)17-14(9-12-22-4)15(18)20-11-7-8-13(2)3/h13-14H,5-12H2,1-4H3,(H,17,19)
InChIKeyILOLLPJOGXDKPB-UHFFFAOYSA-N
MW333.49 g/mol
LogP3.61
Rot. Bonds12

About 4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate

4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate (PubChem CID 6425906) has the molecular formula C16H31NO4S and a molecular weight of 333.49 g/mol. Its IUPAC name is 4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate
PubChem CID6425906
Molecular FormulaC16H31NO4S
Molecular Weight333.49 g/mol
Exact Mass333.20
IUPAC Name4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)NC(CCSC)C(=O)OCCCC(C)C
InChIInChI=1S/C16H31NO4S/c1-5-6-10-21-16(19)17-14(9-12-22-4)15(18)20-11-7-8-13(2)3/h13-14H,5-12H2,1-4H3,(H,17,19)
InChIKeyILOLLPJOGXDKPB-UHFFFAOYSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
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 4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of 4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate (CID 6425906) is 4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for 4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for 4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate is CCCCOC(=O)NC(CCSC)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is ILOLLPJOGXDKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4S/c1-5-6-10-21-16(19)17-14(9-12-22-4)15(18)20-11-7-8-13(2)3/h13-14H,5-12H2,1-4H3,(H,17,19).
What are the key properties of 4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate?
4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 333.49 g/mol, XLogP of 3.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(butoxycarbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 6425906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).