4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid

C9H15NO4 — CID 61243633

IUPAC4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid
SMILESCC(C)=CC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C9H15NO4/c1-6(2)5-8(12)10-7(3-4-11)9(13)14/h5,7,11H,3-4H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyLHIRDLKVBFROBR-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.10
Rot. Bonds5

About 4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid

4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid (PubChem CID 61243633) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid
PubChem CID61243633
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid
SMILESCC(C)=CC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C9H15NO4/c1-6(2)5-8(12)10-7(3-4-11)9(13)14/h5,7,11H,3-4H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyLHIRDLKVBFROBR-UHFFFAOYSA-N
XLogP-0.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

(2S)-2-(3-methylbut-2-enoylamino)pentanoic acid
CID 107564530
2-(3-methylbut-2-enoylamino)pentanedioic acid
CID 60832486
(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid
CID 54118201
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
4-hydroxy-2-(2-methylprop-2-enylcarbamoylamino)butanoic acid
CID 114618138
2-[(1-carboxy-3-hydroxypropyl)amino]-4-hydroxybutanoic acid
CID 155788210
2-[[(2R)-2-aminopropanoyl]amino]-4-hydroxybutanoic acid
CID 78973168
2-[(2-aminoacetyl)amino]-4-hydroxybutanoic acid
CID 61244410
(2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid
CID 91260947
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid?
The IUPAC name of 4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid (CID 61243633) is 4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid is CC(C)=CC(=O)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid?
The InChIKey is LHIRDLKVBFROBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(2)5-8(12)10-7(3-4-11)9(13)14/h5,7,11H,3-4H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid?
4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid has a molecular weight of 201.22 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid is sourced from PubChem (CID 61243633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).