(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid

C18H20ClNO5S — CID 122377890

IUPAC(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CC[C@H](SC(C)=O)/C(=C\C(=O)O)C1
InChIInChI=1S/C18H20ClNO5S/c1-11(21)26-15-7-8-20(10-12(15)9-16(22)23)17(18(24)25-2)13-5-3-4-6-14(13)19/h3-6,9,15,17H,7-8,10H2,1-2H3,(H,22,23)/b12-9-/t15-,17-/m0/s1
InChIKeyDMELMPBNPBPHSK-UKGUVBINSA-N
MW397.88 g/mol
LogP2.92
Rot. Bonds5

About (2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid

(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid (PubChem CID 122377890) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is (2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
PubChem CID122377890
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Name(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CC[C@H](SC(C)=O)/C(=C\C(=O)O)C1
InChIInChI=1S/C18H20ClNO5S/c1-11(21)26-15-7-8-20(10-12(15)9-16(22)23)17(18(24)25-2)13-5-3-4-6-14(13)19/h3-6,9,15,17H,7-8,10H2,1-2H3,(H,22,23)/b12-9-/t15-,17-/m0/s1
InChIKeyDMELMPBNPBPHSK-UKGUVBINSA-N
XLogP2.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
methyl (2S)-2-(2-chlorophenyl)-2-[(3Z)-3-(2-oxopropylidene)-4-sulfanylpiperidin-1-yl]acetate
CID 129157138
(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 118565531
(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 144607080
methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate
CID 54496719
methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate
CID 169069170
(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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid (CID 122377890) is (2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid is COC(=O)[C@H](c1ccccc1Cl)N1CC[C@H](SC(C)=O)/C(=C\C(=O)O)C1.
What is the InChIKey of (2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The InChIKey is DMELMPBNPBPHSK-UKGUVBINSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-11(21)26-15-7-8-20(10-12(15)9-16(22)23)17(18(24)25-2)13-5-3-4-6-14(13)19/h3-6,9,15,17H,7-8,10H2,1-2H3,(H,22,23)/b12-9-/t15-,17-/m0/s1.
What are the key properties of (2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid has a molecular weight of 397.88 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid is sourced from PubChem (CID 122377890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).