(2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid

C24H21Cl2FN2O6S — CID 20649433

IUPAC(2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H21Cl2FN2O6S/c25-16-11-17(26)13-20(12-16)36(34,35)29-21(9-15-3-7-19(30)8-4-15)23(31)28-22(24(32)33)10-14-1-5-18(27)6-2-14/h1-8,11-13,21-22,29-30H,9-10H2,(H,28,31)(H,32,33)/t21-,22-/m0/s1
InChIKeyFAJSIJOYTURNGT-VXKWHMMOSA-N
MW555.41 g/mol
LogP3.54
Rot. Bonds10

About (2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid

(2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 20649433) has the molecular formula C24H21Cl2FN2O6S and a molecular weight of 555.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID20649433
Molecular FormulaC24H21Cl2FN2O6S
Molecular Weight555.41 g/mol
Exact Mass554.05
IUPAC Name(2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H21Cl2FN2O6S/c25-16-11-17(26)13-20(12-16)36(34,35)29-21(9-15-3-7-19(30)8-4-15)23(31)28-22(24(32)33)10-14-1-5-18(27)6-2-14/h1-8,11-13,21-22,29-30H,9-10H2,(H,28,31)(H,32,33)/t21-,22-/m0/s1
InChIKeyFAJSIJOYTURNGT-VXKWHMMOSA-N
XLogP3.54
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.41
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid
CID 20610235
3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
CID 134540571
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
(2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 167790252
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 10117970
2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 22395861
2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid
CID 154742191
2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 57241918
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid
CID 124527713
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541201
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 20649433) is (2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is FAJSIJOYTURNGT-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O6S/c25-16-11-17(26)13-20(12-16)36(34,35)29-21(9-15-3-7-19(30)8-4-15)23(31)28-22(24(32)33)10-14-1-5-18(27)6-2-14/h1-8,11-13,21-22,29-30H,9-10H2,(H,28,31)(H,32,33)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 555.41 g/mol, XLogP of 3.54, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 20649433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).