methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate

C17H22N2O5 — CID 122177418

IUPACmethyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1ccccc1NC(C)=O
InChIInChI=1S/C17H22N2O5/c1-10(2)9-14(17(23)24-4)19-16(22)15(21)12-7-5-6-8-13(12)18-11(3)20/h5-8,10,14H,9H2,1-4H3,(H,18,20)(H,19,22)/t14-/m0/s1
InChIKeyAQXUUUJZLZKMQT-AWEZNQCLSA-N
MW334.37 g/mol
LogP1.53
Rot. Bonds7

About methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate (PubChem CID 122177418) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate
PubChem CID122177418
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1ccccc1NC(C)=O
InChIInChI=1S/C17H22N2O5/c1-10(2)9-14(17(23)24-4)19-16(22)15(21)12-7-5-6-8-13(12)18-11(3)20/h5-8,10,14H,9H2,1-4H3,(H,18,20)(H,19,22)/t14-/m0/s1
InChIKeyAQXUUUJZLZKMQT-AWEZNQCLSA-N
XLogP1.53
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate (CID 122177418) is methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1ccccc1NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate?
The InChIKey is AQXUUUJZLZKMQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10(2)9-14(17(23)24-4)19-16(22)15(21)12-7-5-6-8-13(12)18-11(3)20/h5-8,10,14H,9H2,1-4H3,(H,18,20)(H,19,22)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate has a molecular weight of 334.37 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 122177418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).