(3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

C16H16FNO3S — CID 100816122

IUPAC(3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)C[C@@H](CC(=O)NCc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C16H16FNO3S/c17-13-5-3-11(4-6-13)10-18-15(19)8-12(9-16(20)21)14-2-1-7-22-14/h1-7,12H,8-10H2,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyCGLNNIDLYDKOCJ-GFCCVEGCSA-N
MW321.37 g/mol
LogP3.15
Rot. Bonds7

About (3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

(3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (PubChem CID 100816122) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is (3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
PubChem CID100816122
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name(3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)C[C@@H](CC(=O)NCc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C16H16FNO3S/c17-13-5-3-11(4-6-13)10-18-15(19)8-12(9-16(20)21)14-2-1-7-22-14/h1-7,12H,8-10H2,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyCGLNNIDLYDKOCJ-GFCCVEGCSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97354716
(3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97354715
(3R)-5-(furan-2-ylmethylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 94708709
5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 82128267
(3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97104963
5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid
CID 71798241
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048
5-(benzylamino)-5-oxo-3-phenylpentanoic acid
CID 70196436
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 87022154
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide
CID 4259550
(3R)-3-acetamido-3-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 41435480
1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 3700183

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The IUPAC name of (3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (CID 100816122) is (3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for (3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for (3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is O=C(O)C[C@@H](CC(=O)NCc1ccc(F)cc1)c1cccs1.
What is the InChIKey of (3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The InChIKey is CGLNNIDLYDKOCJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16FNO3S/c17-13-5-3-11(4-6-13)10-18-15(19)8-12(9-16(20)21)14-2-1-7-22-14/h1-7,12H,8-10H2,(H,18,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
(3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid has a molecular weight of 321.37 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 100816122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).