methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate

C11H13N3O3 — CID 99990401

IUPACmethyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate
SMILES[H]/N=C(\N)CC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C11H13N3O3/c1-17-11(16)7-4-2-3-5-8(7)14-10(15)6-9(12)13/h2-5H,6H2,1H3,(H3,12,13)(H,14,15)
InChIKeyAEWGWIUWBZAXNA-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.74
Rot. Bonds4

About methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate

methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate (PubChem CID 99990401) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate
PubChem CID99990401
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Namemethyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate
SMILES[H]/N=C(\N)CC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C11H13N3O3/c1-17-11(16)7-4-2-3-5-8(7)14-10(15)6-9(12)13/h2-5H,6H2,1H3,(H3,12,13)(H,14,15)
InChIKeyAEWGWIUWBZAXNA-UHFFFAOYSA-N
XLogP0.74
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
methyl 3-(2-carbamoylanilino)-3-oxopropanoate
CID 25049818
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956315
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
CID 935456
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate
CID 108941876
3-amino-N-(2,4-dimethoxyphenyl)-3-iminopropanamide
CID 99990373
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7235533
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
CID 798726
methyl 2-[[2-(2-acetyloxyphenyl)acetyl]amino]benzoate
CID 11450246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate?
The IUPAC name of methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate (CID 99990401) is methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate?
The canonical SMILES for methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate is [H]/N=C(\N)CC(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate?
The InChIKey is AEWGWIUWBZAXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-17-11(16)7-4-2-3-5-8(7)14-10(15)6-9(12)13/h2-5H,6H2,1H3,(H3,12,13)(H,14,15).
What are the key properties of methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate?
methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate has a molecular weight of 235.24 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate is sourced from PubChem (CID 99990401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).