3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid

C8H13NO4 — CID 77114012

IUPAC3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCC=CC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-3-4-6(10)9-5-8(2,13)7(11)12/h3-4,13H,5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyOMDRPSWKEACBIS-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.49
Rot. Bonds4

About 3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid

3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 77114012) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid
PubChem CID77114012
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCC=CC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-3-4-6(10)9-5-8(2,13)7(11)12/h3-4,13H,5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyOMDRPSWKEACBIS-UHFFFAOYSA-N
XLogP-0.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid
CID 66166442
2-hydroxy-2-methyl-3-[(2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 66171594
2-Hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 66171632
3-(2,5-Dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 66172024
2-Hydroxy-2-methyl-3-(prop-2-enoylamino)propanoic acid
CID 66172140
2-Hydroxy-2-methyl-3-(pent-4-enoylamino)propanoic acid
CID 66172771
2-Hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid
CID 66173993
3-(But-3-enoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66174162
2-Hydroxy-2-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid
CID 66174419
3-(Hexa-2,4-dienoylamino)-2-hydroxypropanoic acid
CID 77113678
3-(But-2-enoylamino)-2-hydroxypropanoic acid
CID 77113729
2-Hydroxy-2-methyl-3-(2-methylpent-2-enoylamino)propanoic acid
CID 77113964

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid (CID 77114012) is 3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid is CC=CC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is OMDRPSWKEACBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-4-6(10)9-5-8(2,13)7(11)12/h3-4,13H,5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid?
3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enoylamino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 77114012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).