2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid

C19H21NO4 — CID 171042119

IUPAC2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid
SMILESCc1cccc(CO)c1N(C(=O)Cc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C19H21NO4/c1-13-7-6-10-16(12-21)18(13)20(14(2)19(23)24)17(22)11-15-8-4-3-5-9-15/h3-10,14,21H,11-12H2,1-2H3,(H,23,24)
InChIKeyXBWVPCMDJZXEFZ-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.54
Rot. Bonds6

About 2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid

2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid (PubChem CID 171042119) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid
PubChem CID171042119
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid
SMILESCc1cccc(CO)c1N(C(=O)Cc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C19H21NO4/c1-13-7-6-10-16(12-21)18(13)20(14(2)19(23)24)17(22)11-15-8-4-3-5-9-15/h3-10,14,21H,11-12H2,1-2H3,(H,23,24)
InChIKeyXBWVPCMDJZXEFZ-UHFFFAOYSA-N
XLogP2.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Benalaxyl
CID 51369
Benalaxyl-M
CID 176648
N-(2-Methoxyacetate)-N-(2-carboxy-6-methylphenyl)-alanine (Mixture of Diastereomers)
CID 117065479
N-phenylacetyl-N-(2,6-xylyl)-D-alanine M9
CID 18427347
Glycolanilide, N-(3-(dimethylamino)propyl)-2',6'-dimethyl-2-phenyl-
CID 205495
2-(((R)-1-Carboxy-ethyl)-(2-methoxy-acetyl)-amino)-3-methyl-benzoic acid
CID 99937667
Methyl N-(2-(hydroxymethyl)-6-methylphenyl)-N-(methoxyacetyl)-DL-alanine
CID 20055269
(+)-Benalaxyl
CID 5491362
Benalaxyl 2-(2-Carboxy) 3-Formic Acid
CID 139595940
2-{(Carboxyacetyl)[(1RS)-1-carboxyethyl]amino}-3-methylbenzoic acid
CID 146679765
Glycine, N,2-diphenyl-N-(phenylacetyl)-
CID 3068542
Methyl N-(2-(hydroxymethyl)-6-methylphenyl)-N-(methoxyacetyl)-L-alanine
CID 91280481

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid?
The IUPAC name of 2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid (CID 171042119) is 2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid is Cc1cccc(CO)c1N(C(=O)Cc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid?
The InChIKey is XBWVPCMDJZXEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-7-6-10-16(12-21)18(13)20(14(2)19(23)24)17(22)11-15-8-4-3-5-9-15/h3-10,14,21H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid?
2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-6-methyl-N-(2-phenylacetyl)anilino]propanoic acid is sourced from PubChem (CID 171042119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).