(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid

C18H23FN2O4S2 — CID 118565531

IUPAC(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
SMILESCOC(=O)C(c1ccccc1F)N1CCC(SSCCN)/C(=C\C(=O)O)C1
InChIInChI=1S/C18H23FN2O4S2/c1-25-18(24)17(13-4-2-3-5-14(13)19)21-8-6-15(27-26-9-7-20)12(11-21)10-16(22)23/h2-5,10,15,17H,6-9,11,20H2,1H3,(H,22,23)/b12-10-
InChIKeyDTMJOUVUOSGCEX-BENRWUELSA-N
MW414.52 g/mol
LogP2.47
Rot. Bonds8

About (2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid

(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid (PubChem CID 118565531) has the molecular formula C18H23FN2O4S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is (2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
PubChem CID118565531
Molecular FormulaC18H23FN2O4S2
Molecular Weight414.52 g/mol
Exact Mass414.11
IUPAC Name(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
SMILESCOC(=O)C(c1ccccc1F)N1CCC(SSCCN)/C(=C\C(=O)O)C1
InChIInChI=1S/C18H23FN2O4S2/c1-25-18(24)17(13-4-2-3-5-14(13)19)21-8-6-15(27-26-9-7-20)12(11-21)10-16(22)23/h2-5,10,15,17H,6-9,11,20H2,1H3,(H,22,23)/b12-10-
InChIKeyDTMJOUVUOSGCEX-BENRWUELSA-N
XLogP2.47
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid
CID 175348206
(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 122377890
(2E)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069147
(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069110
(2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169107156
(2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 169069103
(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
CID 118753469
(2Z)-2-[(4S)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 170224352
(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid
CID 169069148
(2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 130278825
(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-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
CID 54400228

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid (CID 118565531) is (2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid is COC(=O)C(c1ccccc1F)N1CCC(SSCCN)/C(=C\C(=O)O)C1.
What is the InChIKey of (2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The InChIKey is DTMJOUVUOSGCEX-BENRWUELSA-N. The full InChI is InChI=1S/C18H23FN2O4S2/c1-25-18(24)17(13-4-2-3-5-14(13)19)21-8-6-15(27-26-9-7-20)12(11-21)10-16(22)23/h2-5,10,15,17H,6-9,11,20H2,1H3,(H,22,23)/b12-10-.
What are the key properties of (2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid has a molecular weight of 414.52 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid is sourced from PubChem (CID 118565531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).