3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid

C17H27N3O4 — CID 58878822

IUPAC3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid
SMILESCC(C)(CCNc1ccc(C(=O)O)cc1N)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O4/c1-16(2,3)24-15(23)20-17(4,5)8-9-19-13-7-6-11(14(21)22)10-12(13)18/h6-7,10,19H,8-9,18H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyCEJYVPIWPXDBNJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.07
Rot. Bonds6

About 3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid

3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid (PubChem CID 58878822) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid
PubChem CID58878822
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid
SMILESCC(C)(CCNc1ccc(C(=O)O)cc1N)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O4/c1-16(2,3)24-15(23)20-17(4,5)8-9-19-13-7-6-11(14(21)22)10-12(13)18/h6-7,10,19H,8-9,18H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyCEJYVPIWPXDBNJ-UHFFFAOYSA-N
XLogP3.07
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
CID 131997583
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 114167694
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
CID 83115354
3-amino-4-(3-phenoxypropylamino)benzoic acid
CID 62378598
3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 60989275
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
3-amino-4-(2-cyclopentyloxyethylamino)benzoic acid
CID 63834095
4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 23087075
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid?
The IUPAC name of 3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid (CID 58878822) is 3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid?
The canonical SMILES for 3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid is CC(C)(CCNc1ccc(C(=O)O)cc1N)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid?
The InChIKey is CEJYVPIWPXDBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-16(2,3)24-15(23)20-17(4,5)8-9-19-13-7-6-11(14(21)22)10-12(13)18/h6-7,10,19H,8-9,18H2,1-5H3,(H,20,23)(H,21,22).
What are the key properties of 3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid?
3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid is sourced from PubChem (CID 58878822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).