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

C23H37N3O7 — CID 70092803

IUPAC2-(hydroxymethyl)-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCC[C@@H](C(=O)NCC(CO)C(=O)O)C2)CC1
InChIInChI=1S/C23H37N3O7/c1-23(2,3)33-22(32)25-11-8-16(9-12-25)6-7-19(28)26-10-4-5-17(14-26)20(29)24-13-18(15-27)21(30)31/h6-7,16-18,27H,4-5,8-15H2,1-3H3,(H,24,29)(H,30,31)/b7-6+/t17-,18?/m1/s1
InChIKeyPSCXCTJABJWILW-MYLUPBJYSA-N
MW467.56 g/mol
LogP1.24
Rot. Bonds7

About 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

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 (PubChem CID 70092803) has the molecular formula C23H37N3O7 and a molecular weight of 467.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID70092803
Molecular FormulaC23H37N3O7
Molecular Weight467.56 g/mol
Exact Mass467.26
IUPAC Name2-(hydroxymethyl)-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCC[C@@H](C(=O)NCC(CO)C(=O)O)C2)CC1
InChIInChI=1S/C23H37N3O7/c1-23(2,3)33-22(32)25-11-8-16(9-12-25)6-7-19(28)26-10-4-5-17(14-26)20(29)24-13-18(15-27)21(30)31/h6-7,16-18,27H,4-5,8-15H2,1-3H3,(H,24,29)(H,30,31)/b7-6+/t17-,18?/m1/s1
InChIKeyPSCXCTJABJWILW-MYLUPBJYSA-N
XLogP1.24
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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-[3-[3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094699
tert-butyl 4-[(E)-3-[(3R)-3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094693
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
tert-butyl 3-(2,3-dimethylbutan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 160697119
(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110003
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]butanoic acid
CID 84551294
(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 95386838

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCC[C@@H](C(=O)NCC(CO)C(=O)O)C2)CC1.
What is the InChIKey of 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?
The InChIKey is PSCXCTJABJWILW-MYLUPBJYSA-N. The full InChI is InChI=1S/C23H37N3O7/c1-23(2,3)33-22(32)25-11-8-16(9-12-25)6-7-19(28)26-10-4-5-17(14-26)20(29)24-13-18(15-27)21(30)31/h6-7,16-18,27H,4-5,8-15H2,1-3H3,(H,24,29)(H,30,31)/b7-6+/t17-,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.56 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70092803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).