(2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid

C14H18F2N2O4S — CID 166263585

IUPAC(2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C14H18F2N2O4S/c15-14(16)6-8-18(9-7-14)23(21,22)17-12(13(19)20)10-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2,(H,19,20)/t12-/m0/s1
InChIKeyRGCURKVDYAHIJN-LBPRGKRZSA-N
MW348.37 g/mol
LogP1.25
Rot. Bonds6

About (2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 166263585) has the molecular formula C14H18F2N2O4S and a molecular weight of 348.37 g/mol. Its IUPAC name is (2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID166263585
Molecular FormulaC14H18F2N2O4S
Molecular Weight348.37 g/mol
Exact Mass348.10
IUPAC Name(2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C14H18F2N2O4S/c15-14(16)6-8-18(9-7-14)23(21,22)17-12(13(19)20)10-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2,(H,19,20)/t12-/m0/s1
InChIKeyRGCURKVDYAHIJN-LBPRGKRZSA-N
XLogP1.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid (CID 166263585) is (2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is RGCURKVDYAHIJN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18F2N2O4S/c15-14(16)6-8-18(9-7-14)23(21,22)17-12(13(19)20)10-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 348.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 166263585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).