(2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid

C18H18FNO4S — CID 70130385

IUPAC(2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(O)cc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C18H18FNO4S/c1-25-9-8-16(18(23)24)20-17(22)14-7-6-13(21)10-15(14)11-2-4-12(19)5-3-11/h2-7,10,16,21H,8-9H2,1H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyHROOLLGNNXZHQS-INIZCTEOSA-N
MW363.41 g/mol
LogP3.13
Rot. Bonds7

About (2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70130385) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID70130385
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name(2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(O)cc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C18H18FNO4S/c1-25-9-8-16(18(23)24)20-17(22)14-7-6-13(21)10-15(14)11-2-4-12(19)5-3-11/h2-7,10,16,21H,8-9H2,1H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyHROOLLGNNXZHQS-INIZCTEOSA-N
XLogP3.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70130385) is (2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(O)cc1-c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HROOLLGNNXZHQS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-25-9-8-16(18(23)24)20-17(22)14-7-6-13(21)10-15(14)11-2-4-12(19)5-3-11/h2-7,10,16,21H,8-9H2,1H3,(H,20,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 363.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-fluorophenyl)-4-hydroxybenzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70130385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).