(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

C29H41N3O6 — CID 70095559

IUPAC(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
SMILESCC(c1ccccc1)[C@H](NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O
InChIInChI=1S/C29H41N3O6/c1-20(22-9-6-5-7-10-22)25(27(35)36)30-26(34)23-11-8-16-32(19-23)24(33)13-12-21-14-17-31(18-15-21)28(37)38-29(2,3)4/h5-7,9-10,12-13,20-21,23,25H,8,11,14-19H2,1-4H3,(H,30,34)(H,35,36)/b13-12+/t20?,23-,25+/m1/s1
InChIKeyGVTVDUVRRBQNHO-UEYWQMBRSA-N
MW527.66 g/mol
LogP3.80
Rot. Bonds7

About (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

(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 (PubChem CID 70095559) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70095559
Molecular FormulaC29H41N3O6
Molecular Weight527.66 g/mol
Exact Mass527.30
IUPAC Name(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
SMILESCC(c1ccccc1)[C@H](NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O
InChIInChI=1S/C29H41N3O6/c1-20(22-9-6-5-7-10-22)25(27(35)36)30-26(34)23-11-8-16-32(19-23)24(33)13-12-21-14-17-31(18-15-21)28(37)38-29(2,3)4/h5-7,9-10,12-13,20-21,23,25H,8,11,14-19H2,1-4H3,(H,30,34)(H,35,36)/b13-12+/t20?,23-,25+/m1/s1
InChIKeyGVTVDUVRRBQNHO-UEYWQMBRSA-N
XLogP3.80
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]butanoic acid
CID 84551294
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-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058
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-[3-[3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094699
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
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-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
tert-butyl 3-[1-(4-bromophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24515347
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
1-(2,2-dimethylpropanoyl)-N-(1-phenylethyl)piperidine-3-carboxamide
CID 47984430

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(c1ccccc1)[C@H](NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is GVTVDUVRRBQNHO-UEYWQMBRSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-20(22-9-6-5-7-10-22)25(27(35)36)30-26(34)23-11-8-16-32(19-23)24(33)13-12-21-14-17-31(18-15-21)28(37)38-29(2,3)4/h5-7,9-10,12-13,20-21,23,25H,8,11,14-19H2,1-4H3,(H,30,34)(H,35,36)/b13-12+/t20?,23-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.66 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70095559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).