(2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid

C34H30FNO5S — CID 68667367

IUPAC(2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)Oc1ccc(-c2ccc3sc(C(=O)N[C@@H](Cc4ccc(OCc5ccc(F)cc5)cc4)C(=O)O)cc3c2)cc1
InChIInChI=1S/C34H30FNO5S/c1-21(2)41-29-14-7-24(8-15-29)25-9-16-31-26(18-25)19-32(42-31)33(37)36-30(34(38)39)17-22-5-12-28(13-6-22)40-20-23-3-10-27(35)11-4-23/h3-16,18-19,21,30H,17,20H2,1-2H3,(H,36,37)(H,38,39)/t30-/m0/s1
InChIKeyYCYXXNZPJATUQR-PMERELPUSA-N
MW583.68 g/mol
LogP7.50
Rot. Bonds11

About (2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid

(2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid (PubChem CID 68667367) has the molecular formula C34H30FNO5S and a molecular weight of 583.68 g/mol. Its IUPAC name is (2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
PubChem CID68667367
Molecular FormulaC34H30FNO5S
Molecular Weight583.68 g/mol
Exact Mass583.18
IUPAC Name(2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)Oc1ccc(-c2ccc3sc(C(=O)N[C@@H](Cc4ccc(OCc5ccc(F)cc5)cc4)C(=O)O)cc3c2)cc1
InChIInChI=1S/C34H30FNO5S/c1-21(2)41-29-14-7-24(8-15-29)25-9-16-31-26(18-25)19-32(42-31)33(37)36-30(34(38)39)17-22-5-12-28(13-6-22)40-20-23-3-10-27(35)11-4-23/h3-16,18-19,21,30H,17,20H2,1-2H3,(H,36,37)(H,38,39)/t30-/m0/s1
InChIKeyYCYXXNZPJATUQR-PMERELPUSA-N
XLogP7.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
CID 68667835
2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 59335752
(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 68667458
3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 59335612
methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate
CID 68667298
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
N-[3-(4-phenylmethoxyphenyl)phenyl]-1-benzothiophene-2-carboxamide
CID 142723863
(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564702
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
methyl 2-[4-[(4-fluorophenoxy)methyl]phenoxy]propanoate
CID 54068292
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid (CID 68667367) is (2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid is CC(C)Oc1ccc(-c2ccc3sc(C(=O)N[C@@H](Cc4ccc(OCc5ccc(F)cc5)cc4)C(=O)O)cc3c2)cc1.
What is the InChIKey of (2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is YCYXXNZPJATUQR-PMERELPUSA-N. The full InChI is InChI=1S/C34H30FNO5S/c1-21(2)41-29-14-7-24(8-15-29)25-9-16-31-26(18-25)19-32(42-31)33(37)36-30(34(38)39)17-22-5-12-28(13-6-22)40-20-23-3-10-27(35)11-4-23/h3-16,18-19,21,30H,17,20H2,1-2H3,(H,36,37)(H,38,39)/t30-/m0/s1.
What are the key properties of (2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 583.68 g/mol, XLogP of 7.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68667367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).