methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate

C12H22N2O3 — CID 20689231

IUPACmethyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate
SMILESCNC(C)C(=O)N(C)C(C)/C=C(\C)C(=O)OC
InChIInChI=1S/C12H22N2O3/c1-8(12(16)17-6)7-9(2)14(5)11(15)10(3)13-4/h7,9-10,13H,1-6H3/b8-7+
InChIKeyPVAXGDVPTIFROK-BQYQJAHWSA-N
MW242.32 g/mol
LogP0.56
Rot. Bonds5

About methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate

methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate (PubChem CID 20689231) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate
PubChem CID20689231
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate
SMILESCNC(C)C(=O)N(C)C(C)/C=C(\C)C(=O)OC
InChIInChI=1S/C12H22N2O3/c1-8(12(16)17-6)7-9(2)14(5)11(15)10(3)13-4/h7,9-10,13H,1-6H3/b8-7+
InChIKeyPVAXGDVPTIFROK-BQYQJAHWSA-N
XLogP0.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.56
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 (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 89273130
ethyl (4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 123535941
Ethyl (2E)-4-((2-[(tert-butoxycarbonyl)amino]propanoyl)amino)-2-pentenoate
CID 5364128
2-(E)-Pentenoic acid, (4S)-4-[(t-butoxycarbonyl-(S)-alanyl)amino]-, ethyl ester
CID 91692133
methyl 2-acetamido-3-amino-1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 18730095
ethyl (E)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21032057
ethyl (E,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649872
ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650392
ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 58650531
ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate
CID 58822399
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58822411
ethyl (2E,4S)-4-[[N-methyl-L-valyl](methyl)amino]-2-ethyl-5-methyl-2-hexenoate hydrogen chloride
CID 86593119

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate (CID 20689231) is methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate is CNC(C)C(=O)N(C)C(C)/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate?
The InChIKey is PVAXGDVPTIFROK-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(12(16)17-6)7-9(2)14(5)11(15)10(3)13-4/h7,9-10,13H,1-6H3/b8-7+.
What are the key properties of methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate?
methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate has a molecular weight of 242.32 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate is sourced from PubChem (CID 20689231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).