2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid

C19H23FN2O4S2 — CID 144667429

IUPAC2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSC1CCN(Cc2ccccc2F)C/C1=C/C=O)C(=O)O
InChIInChI=1S/C19H23FN2O4S2/c1-13(24)21-17(19(25)26)12-27-28-18-6-8-22(11-15(18)7-9-23)10-14-4-2-3-5-16(14)20/h2-5,7,9,17-18H,6,8,10-12H2,1H3,(H,21,24)(H,25,26)/b15-7-
InChIKeyZMINBDVWSHFHIJ-CHHVJCJISA-N
MW426.54 g/mol
LogP2.50
Rot. Bonds9

About 2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid

2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid (PubChem CID 144667429) has the molecular formula C19H23FN2O4S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid
PubChem CID144667429
Molecular FormulaC19H23FN2O4S2
Molecular Weight426.54 g/mol
Exact Mass426.11
IUPAC Name2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSC1CCN(Cc2ccccc2F)C/C1=C/C=O)C(=O)O
InChIInChI=1S/C19H23FN2O4S2/c1-13(24)21-17(19(25)26)12-27-28-18-6-8-22(11-15(18)7-9-23)10-14-4-2-3-5-16(14)20/h2-5,7,9,17-18H,6,8,10-12H2,1H3,(H,21,24)(H,25,26)/b15-7-
InChIKeyZMINBDVWSHFHIJ-CHHVJCJISA-N
XLogP2.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[1-[(2-fluorophenyl)methyl]-4-nitrosopiperidin-3-ylidene]acetic acid
CID 170553018
methane;methyl 2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 78582440
[(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate
CID 169107194
(2R)-1-acetyl-4-[(2-fluorophenyl)methyl]piperazine-2-carboxamide
CID 124972311
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 118753130
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 166620548
(2S)-2-acetamido-2-cyclopentyl-N-[(2-fluorophenyl)methyl]acetamide
CID 27147840
1-[(2-fluorophenyl)methyl]-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 133234574

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid (CID 144667429) is 2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid is CC(=O)NC(CSSC1CCN(Cc2ccccc2F)C/C1=C/C=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid?
The InChIKey is ZMINBDVWSHFHIJ-CHHVJCJISA-N. The full InChI is InChI=1S/C19H23FN2O4S2/c1-13(24)21-17(19(25)26)12-27-28-18-6-8-22(11-15(18)7-9-23)10-14-4-2-3-5-16(14)20/h2-5,7,9,17-18H,6,8,10-12H2,1H3,(H,21,24)(H,25,26)/b15-7-.
What are the key properties of 2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid?
2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid has a molecular weight of 426.54 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid is sourced from PubChem (CID 144667429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).