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

C20H24Cl2N2O5 — CID 70339361

IUPAC(2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCCOc1ccc(/C=C/C(=O)N2CCC(C(=O)N[C@@H](C)C(=O)O)CC2)c(Cl)c1Cl
InChIInChI=1S/C20H24Cl2N2O5/c1-3-29-15-6-4-13(17(21)18(15)22)5-7-16(25)24-10-8-14(9-11-24)19(26)23-12(2)20(27)28/h4-7,12,14H,3,8-11H2,1-2H3,(H,23,26)(H,27,28)/b7-5+/t12-/m0/s1
InChIKeyCQVWKWVOWAGGGY-PZBABLGHSA-N
MW443.33 g/mol
LogP3.23
Rot. Bonds7

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

(2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 70339361) has the molecular formula C20H24Cl2N2O5 and a molecular weight of 443.33 g/mol. Its IUPAC name is (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID70339361
Molecular FormulaC20H24Cl2N2O5
Molecular Weight443.33 g/mol
Exact Mass442.11
IUPAC Name(2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCCOc1ccc(/C=C/C(=O)N2CCC(C(=O)N[C@@H](C)C(=O)O)CC2)c(Cl)c1Cl
InChIInChI=1S/C20H24Cl2N2O5/c1-3-29-15-6-4-13(17(21)18(15)22)5-7-16(25)24-10-8-14(9-11-24)19(26)23-12(2)20(27)28/h4-7,12,14H,3,8-11H2,1-2H3,(H,23,26)(H,27,28)/b7-5+/t12-/m0/s1
InChIKeyCQVWKWVOWAGGGY-PZBABLGHSA-N
XLogP3.23
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 53.23
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

2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11697646
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11677290
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
(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 59990449
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
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-(2-phenoxyacetyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119225453
(2S)-2-[(1-benzoylpiperidine-4-carbonyl)amino]propanoic acid
CID 119238348
(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
(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 55506249

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 70339361) is (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is CCOc1ccc(/C=C/C(=O)N2CCC(C(=O)N[C@@H](C)C(=O)O)CC2)c(Cl)c1Cl.
What is the InChIKey of (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is CQVWKWVOWAGGGY-PZBABLGHSA-N. The full InChI is InChI=1S/C20H24Cl2N2O5/c1-3-29-15-6-4-13(17(21)18(15)22)5-7-16(25)24-10-8-14(9-11-24)19(26)23-12(2)20(27)28/h4-7,12,14H,3,8-11H2,1-2H3,(H,23,26)(H,27,28)/b7-5+/t12-/m0/s1.
What are the key properties of (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
(2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 443.33 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70339361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).