ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate

C15H26N2O4 — CID 89273330

IUPACethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C)C(=O)[C@H](NC=O)C(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-7-21-14(20)11(2)8-9-17(6)13(19)12(16-10-18)15(3,4)5/h8,10,12H,7,9H2,1-6H3,(H,16,18)/b11-8+/t12-/m0/s1
InChIKeyPNCIQNFRVBGIAP-OBIHZWKSSA-N
MW298.38 g/mol
LogP1.11
Rot. Bonds7

About ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate

ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate (PubChem CID 89273330) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
PubChem CID89273330
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Nameethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C)C(=O)[C@H](NC=O)C(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-7-21-14(20)11(2)8-9-17(6)13(19)12(16-10-18)15(3,4)5/h8,10,12H,7,9H2,1-6H3,(H,16,18)/b11-8+/t12-/m0/s1
InChIKeyPNCIQNFRVBGIAP-OBIHZWKSSA-N
XLogP1.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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 (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 (E)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21032053
ethyl (2E,4S)-2,5-dimethyl-4-[methyl(3-methyl-L-valyl)amino]hex-2-enoate
CID 11120545
ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031940
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 57838325
CID 58649821
CID 58649821
ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650392
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650395

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate (CID 89273330) is ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/CN(C)C(=O)[C@H](NC=O)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?
The InChIKey is PNCIQNFRVBGIAP-OBIHZWKSSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-7-21-14(20)11(2)8-9-17(6)13(19)12(16-10-18)15(3,4)5/h8,10,12H,7,9H2,1-6H3,(H,16,18)/b11-8+/t12-/m0/s1.
What are the key properties of ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?
ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate has a molecular weight of 298.38 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 89273330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).