ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C22H41N3O4 — CID 58650395

IUPACethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC)C(C)(C)C
InChIInChI=1S/C22H41N3O4/c1-12-29-19(27)15(4)13-16(14(2)3)25(11)18(26)17(21(5,6)7)24-20(28)22(8,9)23-10/h13-14,16-17,23H,12H2,1-11H3,(H,24,28)/b15-13+/t16-,17-/m1/s1
InChIKeyFNNFCUSTRRHUEH-IDGBWPAGSA-N
MW411.59 g/mol
LogP2.51
Rot. Bonds9

About ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 58650395) has the molecular formula C22H41N3O4 and a molecular weight of 411.59 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID58650395
Molecular FormulaC22H41N3O4
Molecular Weight411.59 g/mol
Exact Mass411.31
IUPAC Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC)C(C)(C)C
InChIInChI=1S/C22H41N3O4/c1-12-29-19(27)15(4)13-16(14(2)3)25(11)18(26)17(21(5,6)7)24-20(28)22(8,9)23-10/h13-14,16-17,23H,12H2,1-11H3,(H,24,28)/b15-13+/t16-,17-/m1/s1
InChIKeyFNNFCUSTRRHUEH-IDGBWPAGSA-N
XLogP2.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 52.51
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-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
ethyl (E)-4-[[2-[[3-methoxy-2-methyl-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21032052
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
ethyl (E)-4-[[2-[[2-cyclopropyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142814186
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91386715
ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 66595387
ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650324
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91259700
ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91613355
ethyl (4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90999830
ethyl (4S)-4-[[3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(4-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90767198

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 58650395) is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is FNNFCUSTRRHUEH-IDGBWPAGSA-N. The full InChI is InChI=1S/C22H41N3O4/c1-12-29-19(27)15(4)13-16(14(2)3)25(11)18(26)17(21(5,6)7)24-20(28)22(8,9)23-10/h13-14,16-17,23H,12H2,1-11H3,(H,24,28)/b15-13+/t16-,17-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 411.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 58650395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).