2-amino-2-ethylbutanoic acid;but-3-enoic acid

C10H19NO4 — CID 87783840

IUPAC2-amino-2-ethylbutanoic acid;but-3-enoic acid
SMILESC=CCC(=O)O.CCC(N)(CC)C(=O)O
InChIInChI=1S/C6H13NO2.C4H6O2/c1-3-6(7,4-2)5(8)9;1-2-3-4(5)6/h3-4,7H2,1-2H3,(H,8,9);2H,1,3H2,(H,5,6)
InChIKeyUMFYCNIEVLCCIH-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.24
Rot. Bonds5

About 2-amino-2-ethylbutanoic acid;but-3-enoic acid

2-amino-2-ethylbutanoic acid;but-3-enoic acid (PubChem CID 87783840) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-amino-2-ethylbutanoic acid;but-3-enoic acid.

Molecular Properties

Compound Name2-amino-2-ethylbutanoic acid;but-3-enoic acid
PubChem CID87783840
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name2-amino-2-ethylbutanoic acid;but-3-enoic acid
SMILESC=CCC(=O)O.CCC(N)(CC)C(=O)O
InChIInChI=1S/C6H13NO2.C4H6O2/c1-3-6(7,4-2)5(8)9;1-2-3-4(5)6/h3-4,7H2,1-2H3,(H,8,9);2H,1,3H2,(H,5,6)
InChIKeyUMFYCNIEVLCCIH-UHFFFAOYSA-N
XLogP1.24
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid
CID 57099750
(2R)-2-amino-2-propylpent-4-enoic acid
CID 102284688
but-3-enoic acid;dichloromethane
CID 174886985
(3Z)-4-methylhepta-3,6-dienoic acid
CID 14197243
but-3-enoic acid;sulfuric acid
CID 87373537
2-amino-2-ethyl-4-hydroxybutanoic acid
CID 20523504
sodium;2-amino-2-(hydroxymethyl)butanoic acid;hydride
CID 174202899
2-amino-2-ethyl-5-hydroxypent-4-enoic acid
CID 173443210
but-3-enoic acid;ethenyl propanoate
CID 157316958
but-3-enoic acid;terephthalic acid
CID 158519909
2-amino-2-pent-4-enylhept-6-enoic acid
CID 87318887
(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethylbutanoic acid;but-3-enoic acid?
The IUPAC name of 2-amino-2-ethylbutanoic acid;but-3-enoic acid (CID 87783840) is 2-amino-2-ethylbutanoic acid;but-3-enoic acid.
What is the SMILES notation for 2-amino-2-ethylbutanoic acid;but-3-enoic acid?
The canonical SMILES for 2-amino-2-ethylbutanoic acid;but-3-enoic acid is C=CCC(=O)O.CCC(N)(CC)C(=O)O.
What is the InChIKey of 2-amino-2-ethylbutanoic acid;but-3-enoic acid?
The InChIKey is UMFYCNIEVLCCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.C4H6O2/c1-3-6(7,4-2)5(8)9;1-2-3-4(5)6/h3-4,7H2,1-2H3,(H,8,9);2H,1,3H2,(H,5,6).
What are the key properties of 2-amino-2-ethylbutanoic acid;but-3-enoic acid?
2-amino-2-ethylbutanoic acid;but-3-enoic acid has a molecular weight of 217.26 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethylbutanoic acid;but-3-enoic acid is sourced from PubChem (CID 87783840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).