3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid

C14H20N2O4 — CID 139983282

IUPAC3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)15-16(4)9-10-6-5-7-11(8-10)12(17)18/h5-8H,9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyCYWPYYVZDHEACS-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.26
Rot. Bonds4

About 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid

3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid (PubChem CID 139983282) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid
PubChem CID139983282
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)15-16(4)9-10-6-5-7-11(8-10)12(17)18/h5-8H,9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyCYWPYYVZDHEACS-UHFFFAOYSA-N
XLogP2.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]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-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
3-[(4-bromo-N-methylanilino)methyl]benzoic acid
CID 115221790
3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid
CID 70665521
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
tert-butyl-[[3-(hydroxycarbamoyl)phenyl]methyl]carbamic acid
CID 126574790

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid (CID 139983282) is 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid is CN(Cc1cccc(C(=O)O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid?
The InChIKey is CYWPYYVZDHEACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)15-16(4)9-10-6-5-7-11(8-10)12(17)18/h5-8H,9H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid?
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid is sourced from PubChem (CID 139983282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).