Chr-79888

HCID 44201352

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Basic information

CAS: 1069128-53-5
Standard SMILES: CC(C)C[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)[C@H](O)C(=O)NO
InChIKey: FIVIXKOBUJPPEI-AGIUHOORSA-N
Molecular formula: C16H22N2O6
Average molar mass: 338.36 g/mol
Monoisotopic mass: 338.14778643

Overview

antineoplastic metabolite of CHR-2797

Names & identifiers

Preferred name: Chr-79888
IUPAC: (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-2-phenylacetic acid

Names & synonyms

CHR-79888HF6P5EF2F6CHR798881069128-53-5RefChem:918552(2s)-({(2r)-2-[(1s)-1-Hydroxy-2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}amino)(Phenyl)ethanoic AcidSCHEMBL21575912Q27466656(alphaS)-alpha-[[(2R)-2-[(1S)-1-Hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]amino]benzeneacetic acidBenzeneacetic acid, alpha-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]amino]-, (alphaS)-

Database identifiers

CAS: 1069128-53-5
PubChem CID: 44201352
UNII: HF6P5EF2F6

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 136 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 24
Formal charge: 0
Complexity: 448

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