(2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid

C14H19NO5S — CID 62048619

IUPAC(2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)C1CCOCC1
InChIInChI=1S/C14H19NO5S/c16-14(17)13(10-11-4-2-1-3-5-11)15-21(18,19)12-6-8-20-9-7-12/h1-5,12-13,15H,6-10H2,(H,16,17)/t13-/m0/s1
InChIKeyFGQIOJJOPXFTHW-ZDUSSCGKSA-N
MW313.37 g/mol
LogP0.78
Rot. Bonds6

About (2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid

(2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid (PubChem CID 62048619) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is (2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid
PubChem CID62048619
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name(2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)C1CCOCC1
InChIInChI=1S/C14H19NO5S/c16-14(17)13(10-11-4-2-1-3-5-11)15-21(18,19)12-6-8-20-9-7-12/h1-5,12-13,15H,6-10H2,(H,16,17)/t13-/m0/s1
InChIKeyFGQIOJJOPXFTHW-ZDUSSCGKSA-N
XLogP0.78
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(cyclohexylsulfonylamino)-3-phenylpropanoic acid
CID 104901982
2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 167838567
(2R)-4-hydroxy-2-(oxan-4-ylsulfonylamino)butanoic acid
CID 104933880
4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid
CID 62049157
2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid
CID 63558168
4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid
CID 55031614
(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366510
2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 167762700
(2S)-2-[(2-methoxycarbonylcyclopentyl)sulfonylamino]-3-phenylpropanoic acid
CID 122069343
(2R)-2-(oxane-3-carbonylamino)-3-phenylpropanoic acid
CID 103804303
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid (CID 62048619) is (2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)C1CCOCC1.
What is the InChIKey of (2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid?
The InChIKey is FGQIOJJOPXFTHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO5S/c16-14(17)13(10-11-4-2-1-3-5-11)15-21(18,19)12-6-8-20-9-7-12/h1-5,12-13,15H,6-10H2,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid?
(2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid has a molecular weight of 313.37 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 62048619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).