3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid

C12H15NO4 — CID 174212166

IUPAC3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid
SMILESCCC(=O)NC(O)(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-2-10(14)13-12(17,8-11(15)16)9-6-4-3-5-7-9/h3-7,17H,2,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyANPCNHTZVQGVHZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.83
Rot. Bonds5

About 3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid

3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid (PubChem CID 174212166) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid
PubChem CID174212166
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid
SMILESCCC(=O)NC(O)(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-2-10(14)13-12(17,8-11(15)16)9-6-4-3-5-7-9/h3-7,17H,2,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyANPCNHTZVQGVHZ-UHFFFAOYSA-N
XLogP0.83
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 70557815
CID 70557815
CID 70558489
CID 70558489
CID 132281698
CID 132281698
CID 134989619
CID 134989619
CID 20285973
CID 20285973
CID 120217551
CID 120217551
CID 14428227
CID 14428227
CID 21551850
CID 21551850
CID 53414788
CID 53414788
CID 66920365
CID 66920365
CID 66920412
CID 66920412
CID 66920421
CID 66920421

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid?
The IUPAC name of 3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid (CID 174212166) is 3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid.
What is the SMILES notation for 3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid?
The canonical SMILES for 3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid is CCC(=O)NC(O)(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid?
The InChIKey is ANPCNHTZVQGVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-10(14)13-12(17,8-11(15)16)9-6-4-3-5-7-9/h3-7,17H,2,8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid?
3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-phenyl-3-(propanoylamino)propanoic acid is sourced from PubChem (CID 174212166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).