methyl 2-acetamido-3-oxopent-4-enoate

C8H11NO4 — CID 57103359

IUPACmethyl 2-acetamido-3-oxopent-4-enoate
SMILESC=CC(=O)C(NC(C)=O)C(=O)OC
InChIInChI=1S/C8H11NO4/c1-4-6(11)7(8(12)13-3)9-5(2)10/h4,7H,1H2,2-3H3,(H,9,10)
InChIKeyCZUCCJJQOIGNRW-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.58
Rot. Bonds4

About methyl 2-acetamido-3-oxopent-4-enoate

methyl 2-acetamido-3-oxopent-4-enoate (PubChem CID 57103359) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 2-acetamido-3-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-oxopent-4-enoate
PubChem CID57103359
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namemethyl 2-acetamido-3-oxopent-4-enoate
SMILESC=CC(=O)C(NC(C)=O)C(=O)OC
InChIInChI=1S/C8H11NO4/c1-4-6(11)7(8(12)13-3)9-5(2)10/h4,7H,1H2,2-3H3,(H,9,10)
InChIKeyCZUCCJJQOIGNRW-UHFFFAOYSA-N
XLogP-0.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamidopropanoate
CID 6951031
propan-2-yl (2R)-2-acetamidopropanoate
CID 165357542
methyl (2R,3R)-2-acetamido-3-hydroxybutanoate
CID 92981459
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate
CID 11367693
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-2-cyclopropylacetate
CID 121215489
1,1-dimethoxybut-3-en-2-one;N-methylmethanamine
CID 87949090
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 2-acetamido-4-bromopent-3-enoate
CID 77133062
methyl (2S)-2-acetamidobutanoate
CID 11084154

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-oxopent-4-enoate?
The IUPAC name of methyl 2-acetamido-3-oxopent-4-enoate (CID 57103359) is methyl 2-acetamido-3-oxopent-4-enoate.
What is the SMILES notation for methyl 2-acetamido-3-oxopent-4-enoate?
The canonical SMILES for methyl 2-acetamido-3-oxopent-4-enoate is C=CC(=O)C(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetamido-3-oxopent-4-enoate?
The InChIKey is CZUCCJJQOIGNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-4-6(11)7(8(12)13-3)9-5(2)10/h4,7H,1H2,2-3H3,(H,9,10).
What are the key properties of methyl 2-acetamido-3-oxopent-4-enoate?
methyl 2-acetamido-3-oxopent-4-enoate has a molecular weight of 185.18 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-oxopent-4-enoate is sourced from PubChem (CID 57103359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).