1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid

C18H29N3O5 — CID 89273323

IUPAC1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H29N3O5/c1-12(2)15(20(4)16(23)10-19-11-22)9-13(3)17(24)21-7-5-14(6-8-21)18(25)26/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,19,22)(H,25,26)/b13-9+/t15-/m1/s1
InChIKeyINNYXLNWJSPNOU-BMQCOBNYSA-N
MW367.45 g/mol
LogP0.48
Rot. Bonds8

About 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid

1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 89273323) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid
PubChem CID89273323
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Name1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H29N3O5/c1-12(2)15(20(4)16(23)10-19-11-22)9-13(3)17(24)21-7-5-14(6-8-21)18(25)26/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,19,22)(H,25,26)/b13-9+/t15-/m1/s1
InChIKeyINNYXLNWJSPNOU-BMQCOBNYSA-N
XLogP0.48
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid (CID 89273323) is 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is INNYXLNWJSPNOU-BMQCOBNYSA-N. The full InChI is InChI=1S/C18H29N3O5/c1-12(2)15(20(4)16(23)10-19-11-22)9-13(3)17(24)21-7-5-14(6-8-21)18(25)26/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,19,22)(H,25,26)/b13-9+/t15-/m1/s1.
What are the key properties of 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid?
1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 89273323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).