ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate

C19H33N3O4 — CID 142813400

IUPACethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C)C(=O)CNC(=O)C1CCCCN1C(C)C
InChIInChI=1S/C19H33N3O4/c1-6-26-19(25)15(4)10-12-21(5)17(23)13-20-18(24)16-9-7-8-11-22(16)14(2)3/h10,14,16H,6-9,11-13H2,1-5H3,(H,20,24)/b15-10+
InChIKeyRNMAQYRJZIKYBJ-XNTDXEJSSA-N
MW367.49 g/mol
LogP1.33
Rot. Bonds8

About ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate

ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate (PubChem CID 142813400) has the molecular formula C19H33N3O4 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate
PubChem CID142813400
Molecular FormulaC19H33N3O4
Molecular Weight367.49 g/mol
Exact Mass367.25
IUPAC Nameethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C)C(=O)CNC(=O)C1CCCCN1C(C)C
InChIInChI=1S/C19H33N3O4/c1-6-26-19(25)15(4)10-12-21(5)17(23)13-20-18(24)16-9-7-8-11-22(16)14(2)3/h10,14,16H,6-9,11-13H2,1-5H3,(H,20,24)/b15-10+
InChIKeyRNMAQYRJZIKYBJ-XNTDXEJSSA-N
XLogP1.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopentane;ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate;propane
CID 142813821
ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate
CID 143023882
ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 142813617
(E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane
CID 142813698
ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane
CID 158101367
ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate
CID 91465722
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate
CID 91305002
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]hex-2-enoate
CID 91397151
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 (E,4S)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234472
N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 142813330
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate (CID 142813400) is ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate is CCOC(=O)/C(C)=C/CN(C)C(=O)CNC(=O)C1CCCCN1C(C)C.
What is the InChIKey of ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate?
The InChIKey is RNMAQYRJZIKYBJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H33N3O4/c1-6-26-19(25)15(4)10-12-21(5)17(23)13-20-18(24)16-9-7-8-11-22(16)14(2)3/h10,14,16H,6-9,11-13H2,1-5H3,(H,20,24)/b15-10+.
What are the key properties of ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate?
ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate has a molecular weight of 367.49 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate is sourced from PubChem (CID 142813400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).