(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid

C28H22FNO4S — CID 11213937

IUPAC(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N[C@H](CC(=O)O)c4ccccc4)sc3F)cc2)cc1
InChIInChI=1S/C28H22FNO4S/c1-17(31)18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-15-25(35-27(23)29)28(34)30-24(16-26(32)33)22-5-3-2-4-6-22/h2-15,24H,16H2,1H3,(H,30,34)(H,32,33)/t24-/m1/s1
InChIKeyZRKGOWPEUYUOLZ-XMMPIXPASA-N
MW487.55 g/mol
LogP6.37
Rot. Bonds8

About (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid

(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 11213937) has the molecular formula C28H22FNO4S and a molecular weight of 487.55 g/mol. Its IUPAC name is (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID11213937
Molecular FormulaC28H22FNO4S
Molecular Weight487.55 g/mol
Exact Mass487.13
IUPAC Name(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N[C@H](CC(=O)O)c4ccccc4)sc3F)cc2)cc1
InChIInChI=1S/C28H22FNO4S/c1-17(31)18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-15-25(35-27(23)29)28(34)30-24(16-26(32)33)22-5-3-2-4-6-22/h2-15,24H,16H2,1H3,(H,30,34)(H,32,33)/t24-/m1/s1
InChIKeyZRKGOWPEUYUOLZ-XMMPIXPASA-N
XLogP6.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(4-methylphenyl)-3-(2-thienylcarbonylamino)propanoate
CID 4989028
3-Biphenyl-4-yl-3-{[5-(3-guanidino-3-oxo-propyl)-thiophene-2-carbonyl]-amino}-propionic acid
CID 9849008
4-((4-(4''-Acetylbiphenyl-4-yl)-5-fluorothiophene-2-carboxamido)methyl)cyclohexanecarboxylic acid
CID 11352067
4-{(1S)-1-[({2,5-dimethyl-4-[4-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic acid
CID 24952927
4-{(1S)-1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic Acid
CID 24953625
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 138670944
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 138670958
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 138671622
2-(4-((4-(Biphenyl-4-yl)thiophene-2-carboxamido)methyl)phenyl)acetic acid
CID 54580192
4-[(1S)-1-[[6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 168269127
4-[(1S)-1-[[6-acetyl-2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 156067190
3-(4-{2-[(4,5,6,7-Tetrahydro-thieno[3,2-c]pyridine-2-carbonyl)-amino]-acetyl}-phenyl)-propionic acid
CID 21465966

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid (CID 11213937) is (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid is CC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N[C@H](CC(=O)O)c4ccccc4)sc3F)cc2)cc1.
What is the InChIKey of (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZRKGOWPEUYUOLZ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H22FNO4S/c1-17(31)18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-15-25(35-27(23)29)28(34)30-24(16-26(32)33)22-5-3-2-4-6-22/h2-15,24H,16H2,1H3,(H,30,34)(H,32,33)/t24-/m1/s1.
What are the key properties of (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 487.55 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11213937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).