(E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid

C7H11NO3 — CID 142813747

IUPAC(E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CN(C)C=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-6(7(10)11)3-4-8(2)5-9/h3,5H,4H2,1-2H3,(H,10,11)/b6-3+
InChIKeyIDYAPYAGRMWNPI-ZZXKWVIFSA-N
MW157.17 g/mol
LogP0.11
Rot. Bonds4

About (E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid

(E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid (PubChem CID 142813747) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid
PubChem CID142813747
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CN(C)C=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-6(7(10)11)3-4-8(2)5-9/h3,5H,4H2,1-2H3,(H,10,11)/b6-3+
InChIKeyIDYAPYAGRMWNPI-ZZXKWVIFSA-N
XLogP0.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid
CID 77075837
2-methyl-4-[methyl(propyl)amino]but-2-enoic acid
CID 77076306
4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid
CID 77075072
4-[2-(dimethylamino)ethyl-methylamino]-2-methylbut-2-enoic acid
CID 77074049
4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid
CID 77076316
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid
CID 77074510
4-[bis(prop-2-enyl)amino]-2-methylbut-2-enoic acid
CID 77074022
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid
CID 77074395
4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid
CID 77075954
bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride
CID 173034398

Frequently Asked Questions

What is the IUPAC name of (E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid (CID 142813747) is (E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid is C/C(=C\CN(C)C=O)C(=O)O.
What is the InChIKey of (E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is IDYAPYAGRMWNPI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H11NO3/c1-6(7(10)11)3-4-8(2)5-9/h3,5H,4H2,1-2H3,(H,10,11)/b6-3+.
What are the key properties of (E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid?
(E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 142813747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).