2-phenyl-2-(thiane-4-carbonylamino)butanoic acid

C16H21NO3S — CID 120519058

IUPAC2-phenyl-2-(thiane-4-carbonylamino)butanoic acid
SMILESCCC(NC(=O)C1CCSCC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO3S/c1-2-16(15(19)20,13-6-4-3-5-7-13)17-14(18)12-8-10-21-11-9-12/h3-7,12H,2,8-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyASWLOYARUVVJIK-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.64
Rot. Bonds5

About 2-phenyl-2-(thiane-4-carbonylamino)butanoic acid

2-phenyl-2-(thiane-4-carbonylamino)butanoic acid (PubChem CID 120519058) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-phenyl-2-(thiane-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-phenyl-2-(thiane-4-carbonylamino)butanoic acid
PubChem CID120519058
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-phenyl-2-(thiane-4-carbonylamino)butanoic acid
SMILESCCC(NC(=O)C1CCSCC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO3S/c1-2-16(15(19)20,13-6-4-3-5-7-13)17-14(18)12-8-10-21-11-9-12/h3-7,12H,2,8-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyASWLOYARUVVJIK-UHFFFAOYSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid
CID 119201732
methyl (2R)-2-(cyclobutanecarbonylamino)-2-phenylbutanoate
CID 95304784
2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119202118
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid
CID 119201797
2-(cyclohexylamino)-2-phenylbutanoic acid
CID 60997703
2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120977798
2-(4-chlorophenyl)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]butanoic acid
CID 120977883
2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 60997859
2-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]-2-phenylbutanoic acid
CID 119202069
2-(4-ethoxybutanoylamino)-2-phenylbutanoic acid
CID 119201999
2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid
CID 119202072
2-(tert-butylsulfinylamino)-2-phenylbutanoic acid
CID 118565605

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(thiane-4-carbonylamino)butanoic acid?
The IUPAC name of 2-phenyl-2-(thiane-4-carbonylamino)butanoic acid (CID 120519058) is 2-phenyl-2-(thiane-4-carbonylamino)butanoic acid.
What is the SMILES notation for 2-phenyl-2-(thiane-4-carbonylamino)butanoic acid?
The canonical SMILES for 2-phenyl-2-(thiane-4-carbonylamino)butanoic acid is CCC(NC(=O)C1CCSCC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(thiane-4-carbonylamino)butanoic acid?
The InChIKey is ASWLOYARUVVJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-16(15(19)20,13-6-4-3-5-7-13)17-14(18)12-8-10-21-11-9-12/h3-7,12H,2,8-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-phenyl-2-(thiane-4-carbonylamino)butanoic acid?
2-phenyl-2-(thiane-4-carbonylamino)butanoic acid has a molecular weight of 307.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(thiane-4-carbonylamino)butanoic acid is sourced from PubChem (CID 120519058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).