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

C21H21N3O6 — CID 122177422

IUPACmethyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
InChIInChI=1S/C21H21N3O6/c1-12(21(29)30-3)22-19(27)14-8-10-15(11-9-14)24-20(28)18(26)16-6-4-5-7-17(16)23-13(2)25/h4-12H,1-3H3,(H,22,27)(H,23,25)(H,24,28)/t12-/m0/s1
InChIKeyBVNNZPOEDGNXSU-LBPRGKRZSA-N
MW411.41 g/mol
LogP1.76
Rot. Bonds7

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

methyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate (PubChem CID 122177422) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate
PubChem CID122177422
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Namemethyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
InChIInChI=1S/C21H21N3O6/c1-12(21(29)30-3)22-19(27)14-8-10-15(11-9-14)24-20(28)18(26)16-6-4-5-7-17(16)23-13(2)25/h4-12H,1-3H3,(H,22,27)(H,23,25)(H,24,28)/t12-/m0/s1
InChIKeyBVNNZPOEDGNXSU-LBPRGKRZSA-N
XLogP1.76
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate (CID 122177422) is methyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate?
The InChIKey is BVNNZPOEDGNXSU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-12(21(29)30-3)22-19(27)14-8-10-15(11-9-14)24-20(28)18(26)16-6-4-5-7-17(16)23-13(2)25/h4-12H,1-3H3,(H,22,27)(H,23,25)(H,24,28)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate?
methyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate has a molecular weight of 411.41 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 122177422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).