2-amino-2-benzylbut-3-enoic acid

C11H13NO2 — CID 10976314

IUPAC2-amino-2-benzylbut-3-enoic acid
SMILESC=CC(N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO2/c1-2-11(12,10(13)14)8-9-6-4-3-5-7-9/h2-7H,1,8,12H2,(H,13,14)
InChIKeyZQTHWTQTYLPKAQ-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.20
Rot. Bonds4

About 2-amino-2-benzylbut-3-enoic acid

2-amino-2-benzylbut-3-enoic acid (PubChem CID 10976314) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-amino-2-benzylbut-3-enoic acid.

Molecular Properties

Compound Name2-amino-2-benzylbut-3-enoic acid
PubChem CID10976314
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-amino-2-benzylbut-3-enoic acid
SMILESC=CC(N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO2/c1-2-11(12,10(13)14)8-9-6-4-3-5-7-9/h2-7H,1,8,12H2,(H,13,14)
InChIKeyZQTHWTQTYLPKAQ-UHFFFAOYSA-N
XLogP1.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride
CID 22821412
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
(2R)-2-amino-2-benzylpent-4-enamide
CID 135080853
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
(2R)-2-amino-2-(aminomethyl)-3-phenylpropanoic acid
CID 91046027
(2R)-2,3-diamino-2-benzyl-3-oxopropanoic acid
CID 62705603
(3S)-3-amino-3-benzyl-4-oxobutanoic acid
CID 57049268
(2R)-2-amino-2,4,4-trimethyl-1-phenylpentan-3-one
CID 177194439

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-benzylbut-3-enoic acid?
The IUPAC name of 2-amino-2-benzylbut-3-enoic acid (CID 10976314) is 2-amino-2-benzylbut-3-enoic acid.
What is the SMILES notation for 2-amino-2-benzylbut-3-enoic acid?
The canonical SMILES for 2-amino-2-benzylbut-3-enoic acid is C=CC(N)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-2-benzylbut-3-enoic acid?
The InChIKey is ZQTHWTQTYLPKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-11(12,10(13)14)8-9-6-4-3-5-7-9/h2-7H,1,8,12H2,(H,13,14).
What are the key properties of 2-amino-2-benzylbut-3-enoic acid?
2-amino-2-benzylbut-3-enoic acid has a molecular weight of 191.23 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-benzylbut-3-enoic acid is sourced from PubChem (CID 10976314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).