3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid

C16H25NO3S — CID 66137308

IUPAC3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid
SMILESCCCNC(CSC(C)CCO)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-3-10-17-16(15(19)20,12-21-13(2)9-11-18)14-7-5-4-6-8-14/h4-8,13,17-18H,3,9-12H2,1-2H3,(H,19,20)
InChIKeyDWJVHHIXKPPWRI-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.47
Rot. Bonds10

About 3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid

3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid (PubChem CID 66137308) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid
PubChem CID66137308
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid
SMILESCCCNC(CSC(C)CCO)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-3-10-17-16(15(19)20,12-21-13(2)9-11-18)14-7-5-4-6-8-14/h4-8,13,17-18H,3,9-12H2,1-2H3,(H,19,20)
InChIKeyDWJVHHIXKPPWRI-UHFFFAOYSA-N
XLogP2.47
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylbutylamino)-2-phenylbutanoic acid
CID 114992700
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694773
3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanoic acid
CID 82007199
4-butylsulfanyl-2-phenyl-2-(propylamino)butanamide
CID 116694445
ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate
CID 66137754
4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid
CID 116694434
4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid
CID 116694802
2-phenyl-2-(propylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 116693516
2-(ethylamino)-4-methyl-2-phenylpentanoic acid
CID 43753793
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid
CID 116693975
3-cyclobutyloxy-2-phenyl-2-(propylamino)propanoic acid
CID 62140296
3-(oxetan-3-yloxy)-2-phenyl-2-(propylamino)propanoic acid
CID 102607406

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid (CID 66137308) is 3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid is CCCNC(CSC(C)CCO)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid?
The InChIKey is DWJVHHIXKPPWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-10-17-16(15(19)20,12-21-13(2)9-11-18)14-7-5-4-6-8-14/h4-8,13,17-18H,3,9-12H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid?
3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid has a molecular weight of 311.45 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 66137308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).