3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid

C12H13NO3 — CID 104643569

IUPAC3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
SMILESC#Cc1cccc(NCC(C)(O)C(=O)O)c1
InChIInChI=1S/C12H13NO3/c1-3-9-5-4-6-10(7-9)13-8-12(2,16)11(14)15/h1,4-7,13,16H,8H2,2H3,(H,14,15)
InChIKeyLMFGCNLWHQFEED-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.92
Rot. Bonds4

About 3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid

3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 104643569) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
PubChem CID104643569
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
SMILESC#Cc1cccc(NCC(C)(O)C(=O)O)c1
InChIInChI=1S/C12H13NO3/c1-3-9-5-4-6-10(7-9)13-8-12(2,16)11(14)15/h1,4-7,13,16H,8H2,2H3,(H,14,15)
InChIKeyLMFGCNLWHQFEED-UHFFFAOYSA-N
XLogP0.92
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328
N-[2-(3-ethynylanilino)ethyl]acetamide
CID 107529030
2-amino-3-(3-ethynylanilino)propanoic acid
CID 103230642
2-hydroxy-3-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 104644204
N,N-diethyl-2-(3-ethynylanilino)acetamide
CID 28564060
3-ethynyl-N-pentylaniline
CID 28564079
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660
N-dodecyl-3-ethynylaniline
CID 63488242
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid (CID 104643569) is 3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid is C#Cc1cccc(NCC(C)(O)C(=O)O)c1.
What is the InChIKey of 3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is LMFGCNLWHQFEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-9-5-4-6-10(7-9)13-8-12(2,16)11(14)15/h1,4-7,13,16H,8H2,2H3,(H,14,15).
What are the key properties of 3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid?
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 219.24 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104643569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).