2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid

C21H26Cl2N2O4S — CID 11655826

IUPAC2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCSc1ccc(/C=C/C(=O)N2CCC(C(=O)NC(C(=O)O)C(C)C)CC2)c(Cl)c1Cl
InChIInChI=1S/C21H26Cl2N2O4S/c1-12(2)19(21(28)29)24-20(27)14-8-10-25(11-9-14)16(26)7-5-13-4-6-15(30-3)18(23)17(13)22/h4-7,12,14,19H,8-11H2,1-3H3,(H,24,27)(H,28,29)/b7-5+
InChIKeyLTBDNPCICYYOHB-FNORWQNLSA-N
MW473.42 g/mol
LogP4.19
Rot. Bonds7

About 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid

2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 11655826) has the molecular formula C21H26Cl2N2O4S and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID11655826
Molecular FormulaC21H26Cl2N2O4S
Molecular Weight473.42 g/mol
Exact Mass472.10
IUPAC Name2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCSc1ccc(/C=C/C(=O)N2CCC(C(=O)NC(C(=O)O)C(C)C)CC2)c(Cl)c1Cl
InChIInChI=1S/C21H26Cl2N2O4S/c1-12(2)19(21(28)29)24-20(27)14-8-10-25(11-9-14)16(26)7-5-13-4-6-15(30-3)18(23)17(13)22/h4-7,12,14,19H,8-11H2,1-3H3,(H,24,27)(H,28,29)/b7-5+
InChIKeyLTBDNPCICYYOHB-FNORWQNLSA-N
XLogP4.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide
CID 163473563
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 11649416
2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11697646
(2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70339361
(2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70338525
methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate
CID 91438921
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11677290
methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate
CID 143005537
(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 59990449
methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate
CID 70338693
methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 70339232
3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 119136333

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid (CID 11655826) is 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid is CSc1ccc(/C=C/C(=O)N2CCC(C(=O)NC(C(=O)O)C(C)C)CC2)c(Cl)c1Cl.
What is the InChIKey of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is LTBDNPCICYYOHB-FNORWQNLSA-N. The full InChI is InChI=1S/C21H26Cl2N2O4S/c1-12(2)19(21(28)29)24-20(27)14-8-10-25(11-9-14)16(26)7-5-13-4-6-15(30-3)18(23)17(13)22/h4-7,12,14,19H,8-11H2,1-3H3,(H,24,27)(H,28,29)/b7-5+.
What are the key properties of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 473.42 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11655826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).