ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate

C24H43N3O4 — CID 142813617

IUPACethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)CC)C(C)(C)C
InChIInChI=1S/C24H43N3O4/c1-9-18(4)27-15-12-11-13-19(27)21(28)25-20(24(5,6)7)22(29)26(8)16-14-17(3)23(30)31-10-2/h14,18-20H,9-13,15-16H2,1-8H3,(H,25,28)/b17-14+
InChIKeyFYTFVGSWKMWVAK-SAPNQHFASA-N
MW437.63 g/mol
LogP3.14
Rot. Bonds9

About ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate

ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate (PubChem CID 142813617) has the molecular formula C24H43N3O4 and a molecular weight of 437.63 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
PubChem CID142813617
Molecular FormulaC24H43N3O4
Molecular Weight437.63 g/mol
Exact Mass437.33
IUPAC Nameethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)CC)C(C)(C)C
InChIInChI=1S/C24H43N3O4/c1-9-18(4)27-15-12-11-13-19(27)21(28)25-20(24(5,6)7)22(29)26(8)16-14-17(3)23(30)31-10-2/h14,18-20H,9-13,15-16H2,1-8H3,(H,25,28)/b17-14+
InChIKeyFYTFVGSWKMWVAK-SAPNQHFASA-N
XLogP3.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142814018
(E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142814014
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91473747
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234472
ethyl (E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234418
ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90813268
ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate
CID 59234351
ethyl (E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649836
ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhept-2-enoate
CID 21031916
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate
CID 90958135
lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide
CID 162265480
lithium;(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide
CID 162265478

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate (CID 142813617) is ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)CC)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?
The InChIKey is FYTFVGSWKMWVAK-SAPNQHFASA-N. The full InChI is InChI=1S/C24H43N3O4/c1-9-18(4)27-15-12-11-13-19(27)21(28)25-20(24(5,6)7)22(29)26(8)16-14-17(3)23(30)31-10-2/h14,18-20H,9-13,15-16H2,1-8H3,(H,25,28)/b17-14+.
What are the key properties of ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?
ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate has a molecular weight of 437.63 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 142813617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).