ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane

C26H51N3O4 — CID 142813978

IUPACethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane
SMILESCC(C)C.CCCNC(CC)(CC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)OCC)C(C)C
InChIInChI=1S/C22H41N3O4.C4H10/c1-9-14-23-22(10-2,11-3)21(28)24-18(16(5)6)19(26)25(8)15-13-17(7)20(27)29-12-4;1-4(2)3/h13,16,18,23H,9-12,14-15H2,1-8H3,(H,24,28);4H,1-3H3/b17-13+;
InChIKeySCUMZMQDHMOVBP-IWSIBTJSSA-N
MW469.71 g/mol
LogP4.32
Rot. Bonds13

About ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane

ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane (PubChem CID 142813978) has the molecular formula C26H51N3O4 and a molecular weight of 469.71 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane.

Molecular Properties

Compound Nameethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane
PubChem CID142813978
Molecular FormulaC26H51N3O4
Molecular Weight469.71 g/mol
Exact Mass469.39
IUPAC Nameethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane
SMILESCC(C)C.CCCNC(CC)(CC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)OCC)C(C)C
InChIInChI=1S/C22H41N3O4.C4H10/c1-9-14-23-22(10-2,11-3)21(28)24-18(16(5)6)19(26)25(8)15-13-17(7)20(27)29-12-4;1-4(2)3/h13,16,18,23H,9-12,14-15H2,1-8H3,(H,24,28);4H,1-3H3/b17-13+;
InChIKeySCUMZMQDHMOVBP-IWSIBTJSSA-N
XLogP4.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 54.32
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-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate
CID 143024223
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031967
ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91118565
(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91447782
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-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane
CID 142813338
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142813563
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-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 142877330
ethyl 2-methyl-4-(propylamino)pent-2-enoate
CID 146443436
ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 142813617

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane?
The IUPAC name of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane (CID 142813978) is ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane.
What is the SMILES notation for ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane?
The canonical SMILES for ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane is CC(C)C.CCCNC(CC)(CC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)OCC)C(C)C.
What is the InChIKey of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane?
The InChIKey is SCUMZMQDHMOVBP-IWSIBTJSSA-N. The full InChI is InChI=1S/C22H41N3O4.C4H10/c1-9-14-23-22(10-2,11-3)21(28)24-18(16(5)6)19(26)25(8)15-13-17(7)20(27)29-12-4;1-4(2)3/h13,16,18,23H,9-12,14-15H2,1-8H3,(H,24,28);4H,1-3H3/b17-13+;.
What are the key properties of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane?
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane has a molecular weight of 469.71 g/mol, XLogP of 4.32, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane is sourced from PubChem (CID 142813978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).