(3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

C16H19NO4S — CID 97104963

IUPAC(3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCc1cc(CNC(=O)C[C@H](CC(=O)O)c2cccs2)c(C)o1
InChIInChI=1S/C16H19NO4S/c1-10-6-13(11(2)21-10)9-17-15(18)7-12(8-16(19)20)14-4-3-5-22-14/h3-6,12H,7-9H2,1-2H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyWUSZOOMPIHNMQD-GFCCVEGCSA-N
MW321.40 g/mol
LogP3.22
Rot. Bonds7

About (3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

(3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (PubChem CID 97104963) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
PubChem CID97104963
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCc1cc(CNC(=O)C[C@H](CC(=O)O)c2cccs2)c(C)o1
InChIInChI=1S/C16H19NO4S/c1-10-6-13(11(2)21-10)9-17-15(18)7-12(8-16(19)20)14-4-3-5-22-14/h3-6,12H,7-9H2,1-2H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyWUSZOOMPIHNMQD-GFCCVEGCSA-N
XLogP3.22
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 100816122
(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
N-[(2,5-dimethylfuran-3-yl)methyl]-4-methyl-3-phenylpentanamide
CID 86950294
5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid
CID 71798241
(3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97354715
(3R)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97354716
5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 91953270
1-[(2,5-dimethylfuran-3-yl)methyl]-3-(2-methyl-1-phenylpropyl)urea
CID 86952267
1-[(2,5-dimethylfuran-3-yl)methyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 111335746
5-oxo-5-[(2-propan-2-ylpyrazol-3-yl)amino]-3-thiophen-2-ylpentanoic acid
CID 91953257
3-thiophen-2-yloctanoic acid
CID 57187162

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The IUPAC name of (3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (CID 97104963) is (3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for (3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for (3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is Cc1cc(CNC(=O)C[C@H](CC(=O)O)c2cccs2)c(C)o1.
What is the InChIKey of (3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The InChIKey is WUSZOOMPIHNMQD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-10-6-13(11(2)21-10)9-17-15(18)7-12(8-16(19)20)14-4-3-5-22-14/h3-6,12H,7-9H2,1-2H3,(H,17,18)(H,19,20)/t12-/m1/s1.
What are the key properties of (3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
(3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid has a molecular weight of 321.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 97104963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).