Basic information
- CAS
147104-11-8- Standard SMILES
O=C(O)CNC(=O)CCCP(=O)(O)OCc1ccc([N+](=O)[O-])cc1- InChIKey
LNMNPGKCSJFAGN-UHFFFAOYSA-N- Molecular formula
- C13H17N2O8P
- Average molar mass
- 360.26 g/mol
- Monoisotopic mass
- 360.0722525
Overview
N-[4-(4-nitrobenzylphosphono)butanoyl]glycine is an N-acylglycine whose structure comprises a glycine core carrying an N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl) substituent. It is a N-acylglycine, a C-nitro compound and an organic phosphonate.
Names & identifiers
- Preferred name
- 4-Nitro-benzylphosphonobutanoyl-glycine
- IUPAC
- 2-[4-[hydroxy-[(4-nitrophenyl)methoxy]phosphoryl]butanoylamino]acetic acid
Names & synonyms
4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINERefChem:525887nB-P147104-11-8CHEBI:637484-nitrobenzyl 4-[(carboxymethyl)amino]-4-oxobutylphosphonateN-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl)glycine2-(4-(Hydroxy((4-nitrobenzyl)oxy)phosphoryl)butanamido)acetic acidEpitope ID:164055SCHEMBL29358695DTXSID903323022-[4-[hydroxy-[(4-nitrophenyl)methoxy]phosphoryl]butanoylamino]acetic acid
Show more names
DB08409PD004426NS00068837N-[4-(4-nitrobenzylphosphono)butanoyl]glycineQ27097619N-(4-{(S)-hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl)glycineN-(4-{Hydroxy[(4-nitrophenyl)methoxy]phosphoryl}butanoyl)glycine
Database identifiers
- CAS
147104-11-8- PubChem CID
- 449242
- DTXSID
DTXSID90332302- ChEBI
CHEBI:63748- Nikkaji
- J817.914J
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 499
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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