2-acetamido-4-methylpent-2-enoic acid

C8H13NO3 — CID 538152

IUPAC2-acetamido-4-methylpent-2-enoic acid
SMILESCC(=O)NC(=CC(C)C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h4-5H,1-3H3,(H,9,10)(H,11,12)
InChIKeyHKRUIYBBGZRHRU-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.75
Rot. Bonds3

About 2-acetamido-4-methylpent-2-enoic acid

2-acetamido-4-methylpent-2-enoic acid (PubChem CID 538152) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-acetamido-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-4-methylpent-2-enoic acid
PubChem CID538152
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-acetamido-4-methylpent-2-enoic acid
SMILESCC(=O)NC(=CC(C)C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h4-5H,1-3H3,(H,9,10)(H,11,12)
InChIKeyHKRUIYBBGZRHRU-UHFFFAOYSA-N
XLogP0.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Isovaleramidobut-2-enoic acid
CID 6443864
2-(3-Methyl-butyrylamino)-pent-2-enoic acid
CID 19878216
2-(3-Methyl-butyrylamino)-hex-2-enedioic acid
CID 44267588
2-(3-Methyl-butyrylamino)-oct-2-enoic acid
CID 44267593
(Z)-2-acetamidobut-2-enoic acid
CID 21159757
2-(3-Methyl-but-2-enoylamino)-but-2-enoic acid
CID 44267653
1H-Pyrrole-2-carboxylic acid, 4,5-dihydro-5-oxo-
CID 9543309
(Z)-2-(propanoylamino)but-2-enoic acid
CID 44267582
(Z)-2-(2,2-dimethylpropanoylamino)but-2-enoic acid
CID 44267647
(Z)-2-(2-methylpropanoylamino)but-2-enoic acid
CID 44267664
Acetyldehydroleucine
CID 5363547
2-Butenoic acid, 2-(acetylamino)-
CID 5363298

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methylpent-2-enoic acid?
The IUPAC name of 2-acetamido-4-methylpent-2-enoic acid (CID 538152) is 2-acetamido-4-methylpent-2-enoic acid.
What is the SMILES notation for 2-acetamido-4-methylpent-2-enoic acid?
The canonical SMILES for 2-acetamido-4-methylpent-2-enoic acid is CC(=O)NC(=CC(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-4-methylpent-2-enoic acid?
The InChIKey is HKRUIYBBGZRHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h4-5H,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetamido-4-methylpent-2-enoic acid?
2-acetamido-4-methylpent-2-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-methylpent-2-enoic acid is sourced from PubChem (CID 538152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).