2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid

C8H15NO3 — CID 139430250

IUPAC2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid
SMILESC=CC(CO)(NC(C)C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-4-8(5-10,7(11)12)9-6(2)3/h4,6,9-10H,1,5H2,2-3H3,(H,11,12)
InChIKeyZIQCLVZPMGWHHT-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.01
Rot. Bonds5

About 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid

2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid (PubChem CID 139430250) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid
PubChem CID139430250
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid
SMILESC=CC(CO)(NC(C)C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-4-8(5-10,7(11)12)9-6(2)3/h4,6,9-10H,1,5H2,2-3H3,(H,11,12)
InChIKeyZIQCLVZPMGWHHT-UHFFFAOYSA-N
XLogP-0.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid
CID 146439090
2,2,2-tris(propan-2-ylamino)ethanol
CID 175145036
(2R)-2-amino-2-ethenyl-4-methylpentanoic acid
CID 10511127
2-(but-3-en-2-ylamino)-2-methylpropane-1,3-diol
CID 107907644
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N-prop-2-enylpropanamide
CID 107865308
2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973
methyl 2,2-bis(hydroxymethyl)but-3-enoate
CID 171905249
3,3-dihydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 141219993
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;silver
CID 87183667
3-hydroxy-2,2-dimethylpropanoic acid;silver
CID 87183588
2-ethenyl-2-methylbut-3-enoic acid
CID 54134435
3-[3-(hydroxymethyl)pentan-3-ylamino]butanoic acid
CID 62517979

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid?
The IUPAC name of 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid (CID 139430250) is 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid?
The canonical SMILES for 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid is C=CC(CO)(NC(C)C)C(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid?
The InChIKey is ZIQCLVZPMGWHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-8(5-10,7(11)12)9-6(2)3/h4,6,9-10H,1,5H2,2-3H3,(H,11,12).
What are the key properties of 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid?
2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid has a molecular weight of 173.21 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-enoic acid is sourced from PubChem (CID 139430250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).