(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide

C28H25FN2O5S — CID 22876269

IUPAC(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide
SMILESNC(=O)c1ccccc1-c1ccccc1.O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14FNO4S.C13H11NO/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,14,17H,10H2,(H,18,19);1-9H,(H2,14,15)/t14-;/m0./s1
InChIKeyWBMLVLDETFDFPY-UQKRIMTDSA-N
MW520.58 g/mol
LogP4.25
Rot. Bonds8

About (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide

(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide (PubChem CID 22876269) has the molecular formula C28H25FN2O5S and a molecular weight of 520.58 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide
PubChem CID22876269
Molecular FormulaC28H25FN2O5S
Molecular Weight520.58 g/mol
Exact Mass520.15
IUPAC Name(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide
SMILESNC(=O)c1ccccc1-c1ccccc1.O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14FNO4S.C13H11NO/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,14,17H,10H2,(H,18,19);1-9H,(H2,14,15)/t14-;/m0./s1
InChIKeyWBMLVLDETFDFPY-UQKRIMTDSA-N
XLogP4.25
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide
CID 22876307
sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 139844001
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 28540532
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-N-cyclooctyl-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541243
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 28540557
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-fluorophenyl)sulfonylamino]pentanamide
CID 10277363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide (CID 22876269) is (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide is NC(=O)c1ccccc1-c1ccccc1.O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide?
The InChIKey is WBMLVLDETFDFPY-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H14FNO4S.C13H11NO/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,14,17H,10H2,(H,18,19);1-9H,(H2,14,15)/t14-;/m0./s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide?
(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide has a molecular weight of 520.58 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid;2-phenylbenzamide is sourced from PubChem (CID 22876269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).