ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane

C24H47N3O5 — CID 142813338

IUPACethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane
SMILESCCC.CCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C(CC(C)O)N(C)C)C(C)(C)C
InChIInChI=1S/C21H39N3O5.C3H8/c1-10-29-20(28)14(2)11-12-24(9)19(27)17(21(4,5)6)22-18(26)16(23(7)8)13-15(3)25;1-3-2/h11,15-17,25H,10,12-13H2,1-9H3,(H,22,26);3H2,1-2H3/b14-11+;
InChIKeyWMYZQXLHXXJJQV-JHGYPSGKSA-N
MW457.66 g/mol
LogP2.60
Rot. Bonds10

About ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane

ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane (PubChem CID 142813338) has the molecular formula C24H47N3O5 and a molecular weight of 457.66 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane.

Molecular Properties

Compound Nameethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane
PubChem CID142813338
Molecular FormulaC24H47N3O5
Molecular Weight457.66 g/mol
Exact Mass457.35
IUPAC Nameethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane
SMILESCCC.CCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C(CC(C)O)N(C)C)C(C)(C)C
InChIInChI=1S/C21H39N3O5.C3H8/c1-10-29-20(28)14(2)11-12-24(9)19(27)17(21(4,5)6)22-18(26)16(23(7)8)13-15(3)25;1-3-2/h11,15-17,25H,10,12-13H2,1-9H3,(H,22,26);3H2,1-2H3/b14-11+;
InChIKeyWMYZQXLHXXJJQV-JHGYPSGKSA-N
XLogP2.60
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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 (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 142813617
ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate
CID 142813489
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131370
methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane
CID 142877288
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane
CID 142813978
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650395
methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate
CID 142877289
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate
CID 142877284
(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142813563

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane?
The IUPAC name of ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane (CID 142813338) is ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane.
What is the SMILES notation for ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane?
The canonical SMILES for ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane is CCC.CCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C(CC(C)O)N(C)C)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane?
The InChIKey is WMYZQXLHXXJJQV-JHGYPSGKSA-N. The full InChI is InChI=1S/C21H39N3O5.C3H8/c1-10-29-20(28)14(2)11-12-24(9)19(27)17(21(4,5)6)22-18(26)16(23(7)8)13-15(3)25;1-3-2/h11,15-17,25H,10,12-13H2,1-9H3,(H,22,26);3H2,1-2H3/b14-11+;.
What are the key properties of ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane?
ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane has a molecular weight of 457.66 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane is sourced from PubChem (CID 142813338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).