4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid

C9H17NO4 — CID 77005970

IUPAC4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(CCO)CCO
InChIInChI=1S/C9H17NO4/c1-8(6-9(13)14)7-10(2-4-11)3-5-12/h6,11-12H,2-5,7H2,1H3,(H,13,14)
InChIKeyZFVXERPFUGMQPJ-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.70
Rot. Bonds7

About 4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid

4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid (PubChem CID 77005970) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
PubChem CID77005970
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(CCO)CCO
InChIInChI=1S/C9H17NO4/c1-8(6-9(13)14)7-10(2-4-11)3-5-12/h6,11-12H,2-5,7H2,1H3,(H,13,14)
InChIKeyZFVXERPFUGMQPJ-UHFFFAOYSA-N
XLogP-0.70
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid
CID 77005874
4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid
CID 104861808
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
CID 79387337
2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene
CID 174712739
(Z)-4-bromo-3-methylbut-2-enoic acid;ethene
CID 158470113
4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid
CID 77006189
2-[2-hydroxyethyl-[2-(methylamino)ethyl]amino]acetic acid
CID 118019685
(E)-3-methylpent-2-enoic acid
CID 5473433
2-[[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-propylamino]ethanol
CID 102513893
3-methyl-4-[methyl(3-methylbutan-2-yl)amino]but-2-enoic acid
CID 77006368
2-[bis(2-hydroxyethyl)amino]-N,N-dimethylacetamide
CID 60686826
2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid
CID 129147798

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid (CID 77005970) is 4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN(CCO)CCO.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is ZFVXERPFUGMQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-8(6-9(13)14)7-10(2-4-11)3-5-12/h6,11-12H,2-5,7H2,1H3,(H,13,14).
What are the key properties of 4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 203.24 g/mol, XLogP of -0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).