4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid

C16H23NO3S — CID 116694802

IUPAC4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSC1COC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-2-9-17-16(15(18)19,13-6-4-3-5-7-13)8-10-21-14-11-20-12-14/h3-7,14,17H,2,8-12H2,1H3,(H,18,19)
InChIKeyBMDMUJSKYUIQPE-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.49
Rot. Bonds9

About 4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid

4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid (PubChem CID 116694802) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid
PubChem CID116694802
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSC1COC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-2-9-17-16(15(18)19,13-6-4-3-5-7-13)8-10-21-14-11-20-12-14/h3-7,14,17H,2,8-12H2,1H3,(H,18,19)
InChIKeyBMDMUJSKYUIQPE-UHFFFAOYSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxetan-3-yloxy)-2-phenyl-2-(propylamino)propanoic acid
CID 102607406
2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid
CID 116694719
2-phenyl-2-(propylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 116693516
4-butylsulfanyl-2-phenyl-2-(propylamino)butanamide
CID 116694445
methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate
CID 79326571
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid
CID 116693975
3-cyclobutyloxy-2-phenyl-2-(propylamino)propanoic acid
CID 62140296
4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid
CID 116694434
3-(2-cyclopropylethoxy)-2-phenyl-2-(propylamino)propanoic acid
CID 106204230
4-cyclohexylsulfanyl-2-(methylamino)-2-phenylbutanamide
CID 116694645
2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid
CID 79326681
2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid
CID 116694462

Frequently Asked Questions

What is the IUPAC name of 4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid (CID 116694802) is 4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid is CCCNC(CCSC1COC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid?
The InChIKey is BMDMUJSKYUIQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-9-17-16(15(18)19,13-6-4-3-5-7-13)8-10-21-14-11-20-12-14/h3-7,14,17H,2,8-12H2,1H3,(H,18,19).
What are the key properties of 4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid?
4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 116694802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).