3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid

C23H26N2O4S — CID 143738795

IUPAC3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid
SMILESC=C[C@@H]1C[C@@H]1OCNSc1ccccc1NC(=O)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C23H26N2O4S/c1-2-18-14-20(18)29-15-24-30-21-9-4-3-8-19(21)25-22(26)13-17-7-5-6-16(12-17)10-11-23(27)28/h2-9,12,18,20,24H,1,10-11,13-15H2,(H,25,26)(H,27,28)/t18-,20+/m1/s1
InChIKeyZLICUXCSIJGDQN-QUCCMNQESA-N
MW426.54 g/mol
LogP4.03
Rot. Bonds12

About 3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid

3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid (PubChem CID 143738795) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid
PubChem CID143738795
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid
SMILESC=C[C@@H]1C[C@@H]1OCNSc1ccccc1NC(=O)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C23H26N2O4S/c1-2-18-14-20(18)29-15-24-30-21-9-4-3-8-19(21)25-22(26)13-17-7-5-6-16(12-17)10-11-23(27)28/h2-9,12,18,20,24H,1,10-11,13-15H2,(H,25,26)(H,27,28)/t18-,20+/m1/s1
InChIKeyZLICUXCSIJGDQN-QUCCMNQESA-N
XLogP4.03
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 122044525
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CID 115339348
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(2S)-2-ethenyl-N-[2-[[2-[2-(3-oxopropoxy)ethoxy]acetyl]amino]phenyl]sulfanylcyclopropane-1-carboxamide
CID 143738877
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3-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid (CID 143738795) is 3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid is C=C[C@@H]1C[C@@H]1OCNSc1ccccc1NC(=O)Cc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid?
The InChIKey is ZLICUXCSIJGDQN-QUCCMNQESA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-2-18-14-20(18)29-15-24-30-21-9-4-3-8-19(21)25-22(26)13-17-7-5-6-16(12-17)10-11-23(27)28/h2-9,12,18,20,24H,1,10-11,13-15H2,(H,25,26)(H,27,28)/t18-,20+/m1/s1.
What are the key properties of 3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid?
3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 426.54 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-[[(1S,2S)-2-ethenylcyclopropyl]oxymethylamino]sulfanylanilino]-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 143738795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).