2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid

C13H19NO4 — CID 104643867

IUPAC2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
SMILESCC(C)Oc1ccc(NCC(C)(O)C(=O)O)cc1
InChIInChI=1S/C13H19NO4/c1-9(2)18-11-6-4-10(5-7-11)14-8-13(3,17)12(15)16/h4-7,9,14,17H,8H2,1-3H3,(H,15,16)
InChIKeyDWTVEPZMENPJJI-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.72
Rot. Bonds6

About 2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid

2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid (PubChem CID 104643867) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
PubChem CID104643867
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
SMILESCC(C)Oc1ccc(NCC(C)(O)C(=O)O)cc1
InChIInChI=1S/C13H19NO4/c1-9(2)18-11-6-4-10(5-7-11)14-8-13(3,17)12(15)16/h4-7,9,14,17H,8H2,1-3H3,(H,15,16)
InChIKeyDWTVEPZMENPJJI-UHFFFAOYSA-N
XLogP1.72
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
3-[(4-butan-2-yloxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077710
3-amino-2,2,3-trimethyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 65264385
3-[(2-fluoro-4-propan-2-yloxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122078377
2-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 79791702
3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid
CID 104643991
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
CID 104643663
3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid
CID 103236646
3-hydroxy-2,2-dimethyl-3-(4-propan-2-yloxyphenyl)butanoic acid
CID 55071473
2-amino-3,3-dimethyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76892558
2-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 115127961
2-oxo-2-(4-propan-2-yloxyanilino)acetic acid
CID 28710622

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid (CID 104643867) is 2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid is CC(C)Oc1ccc(NCC(C)(O)C(=O)O)cc1.
What is the InChIKey of 2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid?
The InChIKey is DWTVEPZMENPJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(2)18-11-6-4-10(5-7-11)14-8-13(3,17)12(15)16/h4-7,9,14,17H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid?
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid is sourced from PubChem (CID 104643867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).