methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate

C17H17NO5 — CID 95552550

IUPACmethyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate
SMILESCOC(=O)[C@@H](NC(=O)c1c(O)cccc1O)c1cccc(C)c1
InChIInChI=1S/C17H17NO5/c1-10-5-3-6-11(9-10)15(17(22)23-2)18-16(21)14-12(19)7-4-8-13(14)20/h3-9,15,19-20H,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyKWJWJSQZJAVBMF-HNNXBMFYSA-N
MW315.33 g/mol
LogP2.05
Rot. Bonds4

About methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate

methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate (PubChem CID 95552550) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate
PubChem CID95552550
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Namemethyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate
SMILESCOC(=O)[C@@H](NC(=O)c1c(O)cccc1O)c1cccc(C)c1
InChIInChI=1S/C17H17NO5/c1-10-5-3-6-11(9-10)15(17(22)23-2)18-16(21)14-12(19)7-4-8-13(14)20/h3-9,15,19-20H,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyKWJWJSQZJAVBMF-HNNXBMFYSA-N
XLogP2.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate
CID 56872619
methyl 2-(1H-imidazole-2-carbonylamino)-2-(3-methylphenyl)acetate
CID 56864377
methyl 2-anilino-2-(3-methylphenyl)acetate
CID 54889768
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
methyl 2-(2-methylanilino)-2-(3-methylphenyl)acetate
CID 60992633
methyl 2-amino-2-(3-methylphenyl)acetate;hydrochloride
CID 50944342
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517
methyl 2-acetamido-2-(3-fluorophenyl)acetate
CID 116860635
methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate
CID 116946100

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate?
The IUPAC name of methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate (CID 95552550) is methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate?
The canonical SMILES for methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate is COC(=O)[C@@H](NC(=O)c1c(O)cccc1O)c1cccc(C)c1.
What is the InChIKey of methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate?
The InChIKey is KWJWJSQZJAVBMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-10-5-3-6-11(9-10)15(17(22)23-2)18-16(21)14-12(19)7-4-8-13(14)20/h3-9,15,19-20H,1-2H3,(H,18,21)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate?
methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate has a molecular weight of 315.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]-2-(3-methylphenyl)acetate is sourced from PubChem (CID 95552550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).