(2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid

C21H22Cl2N2O4S — CID 11669979

IUPAC(2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid
SMILESC[C@H](CC(=O)NC1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1)C(=O)O
InChIInChI=1S/C21H22Cl2N2O4S/c1-12(21(28)29)10-16(26)24-15-4-7-25(8-5-15)17(27)3-2-13-11-14-6-9-30-20(14)19(23)18(13)22/h2-3,6,9,11-12,15H,4-5,7-8,10H2,1H3,(H,24,26)(H,28,29)/b3-2+/t12-/m1/s1
InChIKeyLMVVZYIUNIQSCW-QAVQXKDTSA-N
MW469.39 g/mol
LogP4.44
Rot. Bonds6

About (2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid

(2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid (PubChem CID 11669979) has the molecular formula C21H22Cl2N2O4S and a molecular weight of 469.39 g/mol. Its IUPAC name is (2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid
PubChem CID11669979
Molecular FormulaC21H22Cl2N2O4S
Molecular Weight469.39 g/mol
Exact Mass468.07
IUPAC Name(2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid
SMILESC[C@H](CC(=O)NC1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1)C(=O)O
InChIInChI=1S/C21H22Cl2N2O4S/c1-12(21(28)29)10-16(26)24-15-4-7-25(8-5-15)17(27)3-2-13-11-14-6-9-30-20(14)19(23)18(13)22/h2-3,6,9,11-12,15H,4-5,7-8,10H2,1H3,(H,24,26)(H,28,29)/b3-2+/t12-/m1/s1
InChIKeyLMVVZYIUNIQSCW-QAVQXKDTSA-N
XLogP4.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid
CID 90929839
9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate
CID 143008755
methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 143005546
4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-[(furan-2-carbonylamino)methyl]-4-oxobutanoic acid
CID 70336125
3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 143005470
(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70338920
methyl 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[4-(methylcarbamoyloxy)phenyl]propanoate
CID 70338829
methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate
CID 70339424
4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid
CID 73039575
2-methyl-4-[(1-methylpiperidin-4-yl)amino]-4-oxobutanoic acid
CID 115164987
3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane
CID 143445242
(2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70339361

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid (CID 11669979) is (2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid is C[C@H](CC(=O)NC1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1)C(=O)O.
What is the InChIKey of (2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is LMVVZYIUNIQSCW-QAVQXKDTSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4S/c1-12(21(28)29)10-16(26)24-15-4-7-25(8-5-15)17(27)3-2-13-11-14-6-9-30-20(14)19(23)18(13)22/h2-3,6,9,11-12,15H,4-5,7-8,10H2,1H3,(H,24,26)(H,28,29)/b3-2+/t12-/m1/s1.
What are the key properties of (2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid?
(2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 469.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 11669979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).