n-[3-(Benzyloxy)-4-methyl-2-nitrobenzoyl]threonine

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Basic information

CAS: 2441-62-5
Standard SMILES: Cc1ccc(C(=O)NC(C(=O)O)C(C)O)c([N+](=O)[O-])c1OCc1ccccc1
InChIKey: XENNXNXIJFGUJM-UHFFFAOYSA-N
Molecular formula: C19H20N2O7
Average molar mass: 388.4 g/mol
Monoisotopic mass: 388.12705098

Names & identifiers

Preferred name: n-[3-(Benzyloxy)-4-methyl-2-nitrobenzoyl]threonine
IUPAC: 3-hydroxy-2-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]butanoic acid

Names & synonyms

2441-62-5n-[3-(benzyloxy)-4-methyl-2-nitrobenzoyl]threonineNSC109009DTXSID00947284AKOS040824833NSC-109009threonine, N-[4-methyl-2-nitro-3-(phenylmethoxy)benzoyl]-N-{[3-(Benzyloxy)-4-methyl-2-nitrophenyl](hydroxy)methylidene}threonine

Database identifiers

CAS: 2441-62-5
PubChem CID: 268690
DTXSID: DTXSID00947284

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 142 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 28
Formal charge: 0
Complexity: 559

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Compound notes

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