methyl 4-[2-(carbamoylamino)propanoylamino]benzoate

C12H15N3O4 — CID 4005105

IUPACmethyl 4-[2-(carbamoylamino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)NC(N)=O)cc1
InChIInChI=1S/C12H15N3O4/c1-7(14-12(13)18)10(16)15-9-5-3-8(4-6-9)11(17)19-2/h3-7H,1-2H3,(H,15,16)(H3,13,14,18)
InChIKeyWMSYCAYIZFFTEQ-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.47
Rot. Bonds4

About methyl 4-[2-(carbamoylamino)propanoylamino]benzoate

methyl 4-[2-(carbamoylamino)propanoylamino]benzoate (PubChem CID 4005105) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is methyl 4-[2-(carbamoylamino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(carbamoylamino)propanoylamino]benzoate
PubChem CID4005105
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Namemethyl 4-[2-(carbamoylamino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)NC(N)=O)cc1
InChIInChI=1S/C12H15N3O4/c1-7(14-12(13)18)10(16)15-9-5-3-8(4-6-9)11(17)19-2/h3-7H,1-2H3,(H,15,16)(H3,13,14,18)
InChIKeyWMSYCAYIZFFTEQ-UHFFFAOYSA-N
XLogP0.47
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(carbamoylamino)propanoylamino]benzamide
CID 24640882
propyl 4-[2-(carbamoylamino)propanoylamino]benzoate
CID 43404049
(2R)-N-(4-acetylphenyl)-2-(carbamoylamino)propanamide
CID 2366200
2-(carbamoylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 24641052
(2S)-2-(carbamoylamino)-N-[4-(difluoromethoxy)phenyl]propanamide
CID 32554575
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
(2R)-N-[4-(4-bromophenoxy)phenyl]-2-(carbamoylamino)propanamide
CID 25481714
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
CID 9068812
methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate
CID 43346448
methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
CID 61258918
2-(carbamoylamino)-N-[4-(methylsulfamoyl)phenyl]propanamide
CID 24635394
methyl 4-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7667506

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(carbamoylamino)propanoylamino]benzoate?
The IUPAC name of methyl 4-[2-(carbamoylamino)propanoylamino]benzoate (CID 4005105) is methyl 4-[2-(carbamoylamino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(carbamoylamino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(carbamoylamino)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)C(C)NC(N)=O)cc1.
What is the InChIKey of methyl 4-[2-(carbamoylamino)propanoylamino]benzoate?
The InChIKey is WMSYCAYIZFFTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-7(14-12(13)18)10(16)15-9-5-3-8(4-6-9)11(17)19-2/h3-7H,1-2H3,(H,15,16)(H3,13,14,18).
What are the key properties of methyl 4-[2-(carbamoylamino)propanoylamino]benzoate?
methyl 4-[2-(carbamoylamino)propanoylamino]benzoate has a molecular weight of 265.27 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(carbamoylamino)propanoylamino]benzoate is sourced from PubChem (CID 4005105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).