ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C23H43N3O4 — CID 21031935

IUPACethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(CC)(CC)NC)C(C)C
InChIInChI=1S/C23H43N3O4/c1-11-23(12-2,24-9)22(29)25-19(16(6)7)20(27)26(10)18(15(4)5)14-17(8)21(28)30-13-3/h14-16,18-19,24H,11-13H2,1-10H3,(H,25,29)/b17-14+
InChIKeyNQKYKWAOUWKRBU-SAPNQHFASA-N
MW425.61 g/mol
LogP2.90
Rot. Bonds12

About ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 21031935) has the molecular formula C23H43N3O4 and a molecular weight of 425.61 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID21031935
Molecular FormulaC23H43N3O4
Molecular Weight425.61 g/mol
Exact Mass425.33
IUPAC Nameethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(CC)(CC)NC)C(C)C
InChIInChI=1S/C23H43N3O4/c1-11-23(12-2,24-9)22(29)25-19(16(6)7)20(27)26(10)18(15(4)5)14-17(8)21(28)30-13-3/h14-16,18-19,24H,11-13H2,1-10H3,(H,25,29)/b17-14+
InChIKeyNQKYKWAOUWKRBU-SAPNQHFASA-N
XLogP2.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 52.90
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,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate
CID 11249418
tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11444946
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386598
ethyl (E,4S)-6-methyl-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]hept-2-enoate
CID 44386658
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386760
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649885
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58822375
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 89273130
ethyl (4S)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90718903
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91559449
ethyl (4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 123535941
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
CID 162121459

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 21031935) is ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(CC)(CC)NC)C(C)C.
What is the InChIKey of ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is NQKYKWAOUWKRBU-SAPNQHFASA-N. The full InChI is InChI=1S/C23H43N3O4/c1-11-23(12-2,24-9)22(29)25-19(16(6)7)20(27)26(10)18(15(4)5)14-17(8)21(28)30-13-3/h14-16,18-19,24H,11-13H2,1-10H3,(H,25,29)/b17-14+.
What are the key properties of ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 425.61 g/mol, XLogP of 2.90, 12 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-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 21031935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).