3-carboxy-4-(2-methylpropanoylamino)phenolate

C11H12NO4- — CID 54678847

IUPAC3-carboxy-4-(2-methylpropanoylamino)phenolate
SMILESCC(C)C(=O)Nc1ccc([O-])cc1C(=O)O
InChIInChI=1S/C11H13NO4/c1-6(2)10(14)12-9-4-3-7(13)5-8(9)11(15)16/h3-6,13H,1-2H3,(H,12,14)(H,15,16)/p-1
InChIKeyFTNATMNMRPCXJP-UHFFFAOYSA-M
MW222.22 g/mol
LogP1.05
Rot. Bonds3

About 3-carboxy-4-(2-methylpropanoylamino)phenolate

3-carboxy-4-(2-methylpropanoylamino)phenolate (PubChem CID 54678847) has the molecular formula C11H12NO4- and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-carboxy-4-(2-methylpropanoylamino)phenolate.

Molecular Properties

Compound Name3-carboxy-4-(2-methylpropanoylamino)phenolate
PubChem CID54678847
Molecular FormulaC11H12NO4-
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name3-carboxy-4-(2-methylpropanoylamino)phenolate
SMILESCC(C)C(=O)Nc1ccc([O-])cc1C(=O)O
InChIInChI=1S/C11H13NO4/c1-6(2)10(14)12-9-4-3-7(13)5-8(9)11(15)16/h3-6,13H,1-2H3,(H,12,14)(H,15,16)/p-1
InChIKeyFTNATMNMRPCXJP-UHFFFAOYSA-M
XLogP1.05
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-carboxy-4-(2-propylpentanoylamino)phenolate
CID 54689486
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
3-carboxy-4-[(3-iodobenzoyl)amino]phenolate
CID 54693581
5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid
CID 62638607
5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
CID 61157962
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
CID 55104752
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
CID 61406263
2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid
CID 59438297
2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid
CID 83146824
2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
CID 110465836
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-(2-methylpropanoylamino)phenolate?
The IUPAC name of 3-carboxy-4-(2-methylpropanoylamino)phenolate (CID 54678847) is 3-carboxy-4-(2-methylpropanoylamino)phenolate.
What is the SMILES notation for 3-carboxy-4-(2-methylpropanoylamino)phenolate?
The canonical SMILES for 3-carboxy-4-(2-methylpropanoylamino)phenolate is CC(C)C(=O)Nc1ccc([O-])cc1C(=O)O.
What is the InChIKey of 3-carboxy-4-(2-methylpropanoylamino)phenolate?
The InChIKey is FTNATMNMRPCXJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO4/c1-6(2)10(14)12-9-4-3-7(13)5-8(9)11(15)16/h3-6,13H,1-2H3,(H,12,14)(H,15,16)/p-1.
What are the key properties of 3-carboxy-4-(2-methylpropanoylamino)phenolate?
3-carboxy-4-(2-methylpropanoylamino)phenolate has a molecular weight of 222.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-(2-methylpropanoylamino)phenolate is sourced from PubChem (CID 54678847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).