2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid

C9H15NO4 — CID 66173993

IUPAC2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid
SMILESCC(C)=CC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C9H15NO4/c1-6(2)4-7(11)10-5-9(3,14)8(12)13/h4,14H,5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeySPORAACKUHCGTR-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.10
Rot. Bonds4

About 2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid

2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid (PubChem CID 66173993) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid
PubChem CID66173993
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid
SMILESCC(C)=CC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C9H15NO4/c1-6(2)4-7(11)10-5-9(3,14)8(12)13/h4,14H,5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeySPORAACKUHCGTR-UHFFFAOYSA-N
XLogP-0.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.10
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid (CID 66173993) is 2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid is CC(C)=CC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid?
The InChIKey is SPORAACKUHCGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(2)4-7(11)10-5-9(3,14)8(12)13/h4,14H,5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid?
2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid has a molecular weight of 201.22 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-(3-methylbut-2-enoylamino)propanoic acid is sourced from PubChem (CID 66173993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).