ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate

C21H38N2O4 — CID 160624218

IUPACethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C(CC)(CC)CC
InChIInChI=1S/C21H38N2O4/c1-9-21(10-2,11-3)20(26)22-14-18(24)23(8)17(15(5)6)13-16(7)19(25)27-12-4/h13,15,17H,9-12,14H2,1-8H3,(H,22,26)/b16-13+/t17-/m1/s1
InChIKeyKFAPUILKZNTDDK-HJUDDPQBSA-N
MW382.55 g/mol
LogP3.31
Rot. Bonds11

About ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 160624218) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID160624218
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Nameethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C(CC)(CC)CC
InChIInChI=1S/C21H38N2O4/c1-9-21(10-2,11-3)20(26)22-14-18(24)23(8)17(15(5)6)13-16(7)19(25)27-12-4/h13,15,17H,9-12,14H2,1-8H3,(H,22,26)/b16-13+/t17-/m1/s1
InChIKeyKFAPUILKZNTDDK-HJUDDPQBSA-N
XLogP3.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 123535941
(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158369721
ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123488241
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
CID 159047631
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate
CID 71099072
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
ethyl (4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123761133
ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 71099113
ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 159983853
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 148563130
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 160624218) is ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C(CC)(CC)CC.
What is the InChIKey of ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is KFAPUILKZNTDDK-HJUDDPQBSA-N. The full InChI is InChI=1S/C21H38N2O4/c1-9-21(10-2,11-3)20(26)22-14-18(24)23(8)17(15(5)6)13-16(7)19(25)27-12-4/h13,15,17H,9-12,14H2,1-8H3,(H,22,26)/b16-13+/t17-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 382.55 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 160624218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).