ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate

C24H45N3O3 — CID 143024223

IUPACethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate
SMILESC=C(C(NC(=O)C(CC)(CC)NCCC)C(C)CC)N(C)C/C=C(\C)C(=O)OCC
InChIInChI=1S/C24H45N3O3/c1-10-16-25-24(12-3,13-4)23(29)26-21(18(6)11-2)20(8)27(9)17-15-19(7)22(28)30-14-5/h15,18,21,25H,8,10-14,16-17H2,1-7,9H3,(H,26,29)/b19-15+
InChIKeyKNRLJHCJQWJHJP-XDJHFCHBSA-N
MW423.64 g/mol
LogP4.03
Rot. Bonds15

About ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate

ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate (PubChem CID 143024223) has the molecular formula C24H45N3O3 and a molecular weight of 423.64 g/mol. Its IUPAC name is ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate
PubChem CID143024223
Molecular FormulaC24H45N3O3
Molecular Weight423.64 g/mol
Exact Mass423.35
IUPAC Nameethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate
SMILESC=C(C(NC(=O)C(CC)(CC)NCCC)C(C)CC)N(C)C/C=C(\C)C(=O)OCC
InChIInChI=1S/C24H45N3O3/c1-10-16-25-24(12-3,13-4)23(29)26-21(18(6)11-2)20(8)27(9)17-15-19(7)22(28)30-14-5/h15,18,21,25H,8,10-14,16-17H2,1-7,9H3,(H,26,29)/b19-15+
InChIKeyKNRLJHCJQWJHJP-XDJHFCHBSA-N
XLogP4.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane
CID 142813978
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031967
(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91447782
ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91118565
ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142813439
ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane
CID 143023686
ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 148563130
ethyl 2-methyl-4-(propylamino)pent-2-enoate
CID 146443436
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane
CID 142877241
ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane
CID 142813338
ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142814146

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate (CID 143024223) is ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate is C=C(C(NC(=O)C(CC)(CC)NCCC)C(C)CC)N(C)C/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate?
The InChIKey is KNRLJHCJQWJHJP-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H45N3O3/c1-10-16-25-24(12-3,13-4)23(29)26-21(18(6)11-2)20(8)27(9)17-15-19(7)22(28)30-14-5/h15,18,21,25H,8,10-14,16-17H2,1-7,9H3,(H,26,29)/b19-15+.
What are the key properties of ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate?
ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate has a molecular weight of 423.64 g/mol, XLogP of 4.03, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 143024223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).