3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid

C24H39N3O6 — CID 70093789

IUPAC3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C24H39N3O6/c1-23(2,3)33-22(32)26-13-10-17(11-14-26)8-9-19(28)27-12-6-7-18(16-27)21(31)25-24(4,5)15-20(29)30/h8-9,17-18H,6-7,10-16H2,1-5H3,(H,25,31)(H,29,30)/b9-8+/t18-/m1/s1
InChIKeyWZWVYJOTZHQFFS-GFOMBABLSA-N
MW465.59 g/mol
LogP2.80
Rot. Bonds6

About 3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid

3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid (PubChem CID 70093789) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid
PubChem CID70093789
Molecular FormulaC24H39N3O6
Molecular Weight465.59 g/mol
Exact Mass465.28
IUPAC Name3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C24H39N3O6/c1-23(2,3)33-22(32)26-13-10-17(11-14-26)8-9-19(28)27-12-6-7-18(16-27)21(31)25-24(4,5)15-20(29)30/h8-9,17-18H,6-7,10-16H2,1-5H3,(H,25,31)(H,29,30)/b9-8+/t18-/m1/s1
InChIKeyWZWVYJOTZHQFFS-GFOMBABLSA-N
XLogP2.80
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70092803
tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094884
tert-butyl 4-[3-[3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094699
(2S)-2-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]-3-phenylbutanoic acid
CID 70095559
tert-butyl 4-[(E)-3-[(3R)-3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094693
tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate
CID 18738194
tert-butyl 3-(2,3-dimethylbutan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 160697119
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 122714834
(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 95386838
3-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 70094312
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid (CID 70093789) is 3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of 3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid?
The InChIKey is WZWVYJOTZHQFFS-GFOMBABLSA-N. The full InChI is InChI=1S/C24H39N3O6/c1-23(2,3)33-22(32)26-13-10-17(11-14-26)8-9-19(28)27-12-6-7-18(16-27)21(31)25-24(4,5)15-20(29)30/h8-9,17-18H,6-7,10-16H2,1-5H3,(H,25,31)(H,29,30)/b9-8+/t18-/m1/s1.
What are the key properties of 3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid?
3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid has a molecular weight of 465.59 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 70093789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).