3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid

C13H16N2O4 — CID 44890914

IUPAC3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
SMILESCC(C)(C)OC(=O)/N=C(\N)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-5-4-6-9(7-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyDEXHOIOEASCVLS-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.03
Rot. Bonds2

About 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid

3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid (PubChem CID 44890914) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
PubChem CID44890914
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
SMILESCC(C)(C)OC(=O)/N=C(\N)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-5-4-6-9(7-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyDEXHOIOEASCVLS-UHFFFAOYSA-N
XLogP2.03
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid 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

3-(Guanidinomethyl)benzoic acid
CID 506075
3-(Aminoiminomethyl)benzoic acid
CID 3676069
3-[(Hydroxyamino)iminomethyl]-benzoic acid
CID 9603503
3-(Boc-amidino)benzoic acid
CID 135741280
Methyl 3-carbamimidoylbenzoate
CID 5059086
Methyl 3-carbamimidoylbenzoate--hydrogen chloride (1/1)
CID 13693980
Methyl 3-(N'-hydroxycarbamimidoyl)benzoate
CID 50930863
4-(Boc-amidino)-benzoic acid
CID 18794018
3-[(Z)-N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid
CID 59215232
3-(Diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
CID 69143748
3-[(Diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 69144511
3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid
CID 72532902

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
The IUPAC name of 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid (CID 44890914) is 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
The canonical SMILES for 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid is CC(C)(C)OC(=O)/N=C(\N)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
The InChIKey is DEXHOIOEASCVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-5-4-6-9(7-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid is sourced from PubChem (CID 44890914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).