methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate

C16H25NO3S — CID 116694773

IUPACmethyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
SMILESCNC(CCSC(C)CCO)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-13(9-11-18)21-12-10-16(17-2,15(19)20-3)14-7-5-4-6-8-14/h4-8,13,17-18H,9-12H2,1-3H3
InChIKeyIZIRDWBWMFAIPS-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.17
Rot. Bonds9

About methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate

methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate (PubChem CID 116694773) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
PubChem CID116694773
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Namemethyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
SMILESCNC(CCSC(C)CCO)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-13(9-11-18)21-12-10-16(17-2,15(19)20-3)14-7-5-4-6-8-14/h4-8,13,17-18H,9-12H2,1-3H3
InChIKeyIZIRDWBWMFAIPS-UHFFFAOYSA-N
XLogP2.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate
CID 116694848
ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate
CID 116694659
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 66138649
methyl 2-(methylamino)-4-(3-methylbutan-2-yloxy)-2-phenylbutanoate
CID 116694411
methyl 2-(methylamino)-4-pentan-2-yloxy-2-phenylbutanoate
CID 102984075
ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694506
3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid
CID 66137308
methyl 2-(methylamino)-4-pentoxy-2-phenylbutanoate
CID 116694335
methyl 2-(methylamino)-3-(2-methylpentoxy)-2-phenylpropanoate
CID 103284850
4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693417
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate?
The IUPAC name of methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate (CID 116694773) is methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate.
What is the SMILES notation for methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate?
The canonical SMILES for methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate is CNC(CCSC(C)CCO)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate?
The InChIKey is IZIRDWBWMFAIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-13(9-11-18)21-12-10-16(17-2,15(19)20-3)14-7-5-4-6-8-14/h4-8,13,17-18H,9-12H2,1-3H3.
What are the key properties of methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate?
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate has a molecular weight of 311.45 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate is sourced from PubChem (CID 116694773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).