(2S)-2-[[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetic acid
Basic information
- CAS
86632-68-0- Standard SMILES
N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)N[C@H](C(=O)O)C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O- InChIKey
PCGZLHJGOAQSFE-DFSHTBJVSA-N- Molecular formula
- C25H26N4O10
- Average molar mass
- 542.5 g/mol
- Monoisotopic mass
- 542.16489304
Names & identifiers
- Preferred name
- (2S)-2-[[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetic acid
- IUPAC
- (2S)-2-[[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Names & synonyms
86632-68-0DTXSID501006979(2S)-2-[[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetic acid1-[(4xi)-5-({(2S)-2-Amino-1-hydroxy-3-[4-(4-hydroxyphenoxy)phenyl]propylidene}amino)-5-deoxy-beta-D-ribo-hexofuranuronosyl]-4-hydroxypyrimidin-2(1H)-one1-[5-({2-Amino-1-hydroxy-3-[4-(4-hydroxyphenoxy)phenyl]propylidene}amino)-5-deoxyhexofuranuronosyl]-4-hydroxypyrimidin-2(1H)-one
Database identifiers
- CAS
86632-68-0- PubChem CID
- 456519
- DTXSID
DTXSID501006979
Properties
Computed structural properties
- XLogP
- -2.7
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 947
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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