methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate

C15H26N2O3S — CID 106925308

IUPACmethyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CCCSc1nc(C)c(C)o1)C(=O)OC
InChIInChI=1S/C15H26N2O3S/c1-6-9-16-15(4,13(18)19-5)8-7-10-21-14-17-11(2)12(3)20-14/h16H,6-10H2,1-5H3
InChIKeySCQHYCWRLZZFKD-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.10
Rot. Bonds9

About methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate

methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate (PubChem CID 106925308) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate
PubChem CID106925308
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Namemethyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CCCSc1nc(C)c(C)o1)C(=O)OC
InChIInChI=1S/C15H26N2O3S/c1-6-9-16-15(4,13(18)19-5)8-7-10-21-14-17-11(2)12(3)20-14/h16H,6-10H2,1-5H3
InChIKeySCQHYCWRLZZFKD-UHFFFAOYSA-N
XLogP3.10
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate?
The IUPAC name of methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate (CID 106925308) is methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate.
What is the SMILES notation for methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate?
The canonical SMILES for methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate is CCCNC(C)(CCCSc1nc(C)c(C)o1)C(=O)OC.
What is the InChIKey of methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate?
The InChIKey is SCQHYCWRLZZFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-6-9-16-15(4,13(18)19-5)8-7-10-21-14-17-11(2)12(3)20-14/h16H,6-10H2,1-5H3.
What are the key properties of methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate?
methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate has a molecular weight of 314.45 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate is sourced from PubChem (CID 106925308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).