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

C19H22Cl2N2O6S — CID 11677290

IUPAC2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCN(C(=O)/C=C/c2ccc(S(C)(=O)=O)c(Cl)c2Cl)CC1)C(=O)O
InChIInChI=1S/C19H22Cl2N2O6S/c1-11(19(26)27)22-18(25)13-7-9-23(10-8-13)15(24)6-4-12-3-5-14(30(2,28)29)17(21)16(12)20/h3-6,11,13H,7-10H2,1-2H3,(H,22,25)(H,26,27)/b6-4+
InChIKeyCBMLPSXGHZBEPP-GQCTYLIASA-N
MW477.37 g/mol
LogP2.24
Rot. Bonds6

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

2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 11677290) has the molecular formula C19H22Cl2N2O6S and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID11677290
Molecular FormulaC19H22Cl2N2O6S
Molecular Weight477.37 g/mol
Exact Mass476.06
IUPAC Name2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCN(C(=O)/C=C/c2ccc(S(C)(=O)=O)c(Cl)c2Cl)CC1)C(=O)O
InChIInChI=1S/C19H22Cl2N2O6S/c1-11(19(26)27)22-18(25)13-7-9-23(10-8-13)15(24)6-4-12-3-5-14(30(2,28)29)17(21)16(12)20/h3-6,11,13H,7-10H2,1-2H3,(H,22,25)(H,26,27)/b6-4+
InChIKeyCBMLPSXGHZBEPP-GQCTYLIASA-N
XLogP2.24
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

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
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 11655826
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
methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 143005546
2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11668883
(2S)-2-[(1-benzoylpiperidine-4-carbonyl)amino]propanoic acid
CID 119238348
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
(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 59990449
(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
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 11677290) is 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is CC(NC(=O)C1CCN(C(=O)/C=C/c2ccc(S(C)(=O)=O)c(Cl)c2Cl)CC1)C(=O)O.
What is the InChIKey of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is CBMLPSXGHZBEPP-GQCTYLIASA-N. The full InChI is InChI=1S/C19H22Cl2N2O6S/c1-11(19(26)27)22-18(25)13-7-9-23(10-8-13)15(24)6-4-12-3-5-14(30(2,28)29)17(21)16(12)20/h3-6,11,13H,7-10H2,1-2H3,(H,22,25)(H,26,27)/b6-4+.
What are the key properties of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 477.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11677290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).