4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid

C8H15NO3 — CID 103238288

IUPAC4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)CO
InChIInChI=1S/C8H15NO3/c1-6(3-8(11)12)4-9-7(2)5-10/h3,7,9-10H,4-5H2,1-2H3,(H,11,12)
InChIKeyFNKVGAWDZMKHCZ-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.01
Rot. Bonds5

About 4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid

4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid (PubChem CID 103238288) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid
PubChem CID103238288
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)CO
InChIInChI=1S/C8H15NO3/c1-6(3-8(11)12)4-9-7(2)5-10/h3,7,9-10H,4-5H2,1-2H3,(H,11,12)
InChIKeyFNKVGAWDZMKHCZ-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid (CID 103238288) is 4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC(C)CO.
What is the InChIKey of 4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid?
The InChIKey is FNKVGAWDZMKHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(3-8(11)12)4-9-7(2)5-10/h3,7,9-10H,4-5H2,1-2H3,(H,11,12).
What are the key properties of 4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid?
4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-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 4-(1-hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103238288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).