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

C21H27ClN2O6S — CID 169069148

IUPAC(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(SCNC(=O)OC(C)C)/C(=C\C(=O)O)C1
InChIInChI=1S/C21H27ClN2O6S/c1-13(2)30-21(28)23-12-31-17-8-9-24(11-14(17)10-18(25)26)19(20(27)29-3)15-6-4-5-7-16(15)22/h4-7,10,13,17,19H,8-9,11-12H2,1-3H3,(H,23,28)(H,25,26)/b14-10-/t17?,19-/m0/s1
InChIKeyONXLZANTGKNICJ-PUSMJFGYSA-N
MW470.98 g/mol
LogP3.46
Rot. Bonds8

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

(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid (PubChem CID 169069148) has the molecular formula C21H27ClN2O6S and a molecular weight of 470.98 g/mol. Its IUPAC name is (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid
PubChem CID169069148
Molecular FormulaC21H27ClN2O6S
Molecular Weight470.98 g/mol
Exact Mass470.13
IUPAC Name(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(SCNC(=O)OC(C)C)/C(=C\C(=O)O)C1
InChIInChI=1S/C21H27ClN2O6S/c1-13(2)30-21(28)23-12-31-17-8-9-24(11-14(17)10-18(25)26)19(20(27)29-3)15-6-4-5-7-16(15)22/h4-7,10,13,17,19H,8-9,11-12H2,1-3H3,(H,23,28)(H,25,26)/b14-10-/t17?,19-/m0/s1
InChIKeyONXLZANTGKNICJ-PUSMJFGYSA-N
XLogP3.46
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4S)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 170224352
(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)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 122377890
methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate
CID 169069170
(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
(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
(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 118565531
methyl (2S)-2-(2-chlorophenyl)-2-[(3Z)-3-(2-oxopropylidene)-4-sulfanylpiperidin-1-yl]acetate
CID 129157138
methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate
CID 95710311
methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate
CID 54496719

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid (CID 169069148) is (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid is COC(=O)[C@H](c1ccccc1Cl)N1CCC(SCNC(=O)OC(C)C)/C(=C\C(=O)O)C1.
What is the InChIKey of (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid?
The InChIKey is ONXLZANTGKNICJ-PUSMJFGYSA-N. The full InChI is InChI=1S/C21H27ClN2O6S/c1-13(2)30-21(28)23-12-31-17-8-9-24(11-14(17)10-18(25)26)19(20(27)29-3)15-6-4-5-7-16(15)22/h4-7,10,13,17,19H,8-9,11-12H2,1-3H3,(H,23,28)(H,25,26)/b14-10-/t17?,19-/m0/s1.
What are the key properties of (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid?
(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid has a molecular weight of 470.98 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid is sourced from PubChem (CID 169069148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).