(3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

C17H18FNO4S — CID 97354715

IUPAC(3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)C[C@H](CC(=O)NCCOc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C17H18FNO4S/c18-13-3-5-14(6-4-13)23-8-7-19-16(20)10-12(11-17(21)22)15-2-1-9-24-15/h1-6,9,12H,7-8,10-11H2,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyLGWIDIDEJGKSSO-LBPRGKRZSA-N
MW351.40 g/mol
LogP3.03
Rot. Bonds9

About (3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

(3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (PubChem CID 97354715) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is (3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
PubChem CID97354715
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name(3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)C[C@H](CC(=O)NCCOc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C17H18FNO4S/c18-13-3-5-14(6-4-13)23-8-7-19-16(20)10-12(11-17(21)22)15-2-1-9-24-15/h1-6,9,12H,7-8,10-11H2,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyLGWIDIDEJGKSSO-LBPRGKRZSA-N
XLogP3.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97354716
(3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 100816122
5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 82128267
2-[[2-(4-fluorophenoxy)acetyl]amino]-2-thiophen-2-ylacetic acid
CID 115284111
3-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide;hydrochloride
CID 119287036
5-oxo-5-(3-pyrazol-1-ylpropylamino)-3-thiophen-2-ylpentanoic acid
CID 91953225
(3R)-5-(furan-2-ylmethylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 94708709
5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 91953270
1-[2-(4-ethoxyphenoxy)ethyl]-3-(1-thiophen-2-ylethyl)urea
CID 42924663
(3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97104963
6-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 43352869
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 82679348

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The IUPAC name of (3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (CID 97354715) is (3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for (3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for (3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is O=C(O)C[C@H](CC(=O)NCCOc1ccc(F)cc1)c1cccs1.
What is the InChIKey of (3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The InChIKey is LGWIDIDEJGKSSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18FNO4S/c18-13-3-5-14(6-4-13)23-8-7-19-16(20)10-12(11-17(21)22)15-2-1-9-24-15/h1-6,9,12H,7-8,10-11H2,(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
(3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 97354715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).