3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid

C32H43N5O8S — CID 161383487

IUPAC3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN=C1Cc1cccc(C(=O)O)c1.CSC1=NCCN1C(=O)OC(C)(C)C.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H20N2O4.C9H16N2O2S.C7H7NO2/c1-16(2,3)22-15(21)18-8-7-17-13(18)10-11-5-4-6-12(9-11)14(19)20;1-9(2,3)13-8(12)11-6-5-10-7(11)14-4;8-6-3-1-2-5(4-6)7(9)10/h4-6,9H,7-8,10H2,1-3H3,(H,19,20);5-6H2,1-4H3;1-4H,8H2,(H,9,10)
InChIKeyVSAKBUZQGYMFLN-UHFFFAOYSA-N
MW657.79 g/mol
LogP5.50
Rot. Bonds4

About 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid

3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid (PubChem CID 161383487) has the molecular formula C32H43N5O8S and a molecular weight of 657.79 g/mol. Its IUPAC name is 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid
PubChem CID161383487
Molecular FormulaC32H43N5O8S
Molecular Weight657.79 g/mol
Exact Mass657.28
IUPAC Name3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN=C1Cc1cccc(C(=O)O)c1.CSC1=NCCN1C(=O)OC(C)(C)C.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H20N2O4.C9H16N2O2S.C7H7NO2/c1-16(2,3)22-15(21)18-8-7-17-13(18)10-11-5-4-6-12(9-11)14(19)20;1-9(2,3)13-8(12)11-6-5-10-7(11)14-4;8-6-3-1-2-5(4-6)7(9)10/h4-6,9H,7-8,10H2,1-3H3,(H,19,20);5-6H2,1-4H3;1-4H,8H2,(H,9,10)
InChIKeyVSAKBUZQGYMFLN-UHFFFAOYSA-N
XLogP5.50
TPSA184.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.79
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid?
The IUPAC name of 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid (CID 161383487) is 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid is CC(C)(C)OC(=O)N1CCN=C1Cc1cccc(C(=O)O)c1.CSC1=NCCN1C(=O)OC(C)(C)C.Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid?
The InChIKey is VSAKBUZQGYMFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4.C9H16N2O2S.C7H7NO2/c1-16(2,3)22-15(21)18-8-7-17-13(18)10-11-5-4-6-12(9-11)14(19)20;1-9(2,3)13-8(12)11-6-5-10-7(11)14-4;8-6-3-1-2-5(4-6)7(9)10/h4-6,9H,7-8,10H2,1-3H3,(H,19,20);5-6H2,1-4H3;1-4H,8H2,(H,9,10).
What are the key properties of 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid?
3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid has a molecular weight of 657.79 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 161383487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).