(E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid

C8H11NO3 — CID 88902776

IUPAC(E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid
SMILESC=C(C)C(=O)N/C(C)=C/C(=O)O
InChIInChI=1S/C8H11NO3/c1-5(2)8(12)9-6(3)4-7(10)11/h4H,1H2,2-3H3,(H,9,12)(H,10,11)/b6-4+
InChIKeyJPOLRHWDFZPVDV-GQCTYLIASA-N
MW169.18 g/mol
LogP0.67
Rot. Bonds3

About (E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid

(E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid (PubChem CID 88902776) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid
PubChem CID88902776
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid
SMILESC=C(C)C(=O)N/C(C)=C/C(=O)O
InChIInChI=1S/C8H11NO3/c1-5(2)8(12)9-6(3)4-7(10)11/h4H,1H2,2-3H3,(H,9,12)(H,10,11)/b6-4+
InChIKeyJPOLRHWDFZPVDV-GQCTYLIASA-N
XLogP0.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.67
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

3-(oxaloamino)but-2-enoic acid
CID 131861942
N-(1-hydroxyethenyl)-2-methylprop-2-enamide
CID 174577557
2-methyl-N-(2-methylprop-2-enoylcarbamoyl)prop-2-enamide
CID 14817903
(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
CID 1268111
N-ethanethioyl-2-methylprop-2-enamide
CID 89169552
2-methyl-N-[N-(2-methylprop-2-enoyl)carbamimidoyl]prop-2-enamide
CID 154307260
2,3-dimethyl-N-(2-methylprop-2-enoyl)but-2-enamide
CID 175801770
ethene;3-methylbut-2-enoic acid
CID 157400085
N-[(2Z)-4-aminopenta-2,4-dien-2-yl]acetamide
CID 139357083
N-[(2S)-2-aminopropanoyl]-2-methylprop-2-enamide
CID 20633703
3-methyl-N'-(2-methylprop-2-enoyl)but-2-enehydrazide
CID 139963351
formohydrazide;2-methylprop-2-enoic acid
CID 174754589

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid?
The IUPAC name of (E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid (CID 88902776) is (E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid?
The canonical SMILES for (E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid is C=C(C)C(=O)N/C(C)=C/C(=O)O.
What is the InChIKey of (E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid?
The InChIKey is JPOLRHWDFZPVDV-GQCTYLIASA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(2)8(12)9-6(3)4-7(10)11/h4H,1H2,2-3H3,(H,9,12)(H,10,11)/b6-4+.
What are the key properties of (E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid?
(E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid is sourced from PubChem (CID 88902776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).