Basic information
- Standard SMILES
CCCN(c1cc(COCC(C)(Cc2ccccc2)NC(=O)OC(C)(C)C)cc(C(=O)O)c1)S(C)(=O)=O- InChIKey
VOIUOHXSHKMVMW-UHFFFAOYSA-N- Molecular formula
- C27H38N2O7S
- Average molar mass
- 534.7 g/mol
- Monoisotopic mass
- 534.23997273
Names & identifiers
- Preferred name
- 3-({2-[(Tert-butoxycarbonyl)amino]-2-methyl-3-phenylpropoxy}methyl)-5-[(methylsulfonyl)(propyl)amino]benzoic acid
- IUPAC
- 3-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]methyl]-5-[methylsulfonyl(propyl)amino]benzoic acid
Names & synonyms
SCHEMBL2216433VOIUOHXSHKMVMW-UHFFFAOYSA-N3({2-[(tert-butoxycarbonyl)amino]-2-methyl-3-phenylpropoxy}methyl)-5-[(methylsulfonyl)(propyl)amino]benzoic acid3-({2-[(tert-butoxycarbonyl)amino]-2-methyl-3-phenylpropoxy}methyl)-5-[(methylsulfonyl)(propyl)amino]benzoic acid
Database identifiers
- PubChem CID
- 58856337
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 14
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 846
Related reactions
11 records
Compound notes
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