(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid

C18H18FNO5S — CID 42569322

IUPAC(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18FNO5S/c19-14-6-8-15(9-7-14)26(24,25)11-10-17(21)20-16(18(22)23)12-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyKMTBVVHIXQHIFV-INIZCTEOSA-N
MW379.41 g/mol
LogP1.80
Rot. Bonds8

About (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid

(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid (PubChem CID 42569322) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid
PubChem CID42569322
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18FNO5S/c19-14-6-8-15(9-7-14)26(24,25)11-10-17(21)20-16(18(22)23)12-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyKMTBVVHIXQHIFV-INIZCTEOSA-N
XLogP1.80
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid (CID 42569322) is (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid is O=C(CCS(=O)(=O)c1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid?
The InChIKey is KMTBVVHIXQHIFV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18FNO5S/c19-14-6-8-15(9-7-14)26(24,25)11-10-17(21)20-16(18(22)23)12-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid?
(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid has a molecular weight of 379.41 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 42569322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).