(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one

C24H23NO10 — CID 175708199

IUPAC(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one
SMILESCc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.O=C1CC=CON1
InChIInChI=1S/C20H18O8.C4H5NO2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;6-4-2-1-3-7-5-4/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1,3H,2H2,(H,5,6)/t15-,16-;/m0./s1
InChIKeyMTQPNJLHTGLHMC-MOGJOVFKSA-N
MW485.45 g/mol
LogP2.18
Rot. Bonds7

About (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one

(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one (PubChem CID 175708199) has the molecular formula C24H23NO10 and a molecular weight of 485.45 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one
PubChem CID175708199
Molecular FormulaC24H23NO10
Molecular Weight485.45 g/mol
Exact Mass485.13
IUPAC Name(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one
SMILESCc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.O=C1CC=CON1
InChIInChI=1S/C20H18O8.C4H5NO2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;6-4-2-1-3-7-5-4/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1,3H,2H2,(H,5,6)/t15-,16-;/m0./s1
InChIKeyMTQPNJLHTGLHMC-MOGJOVFKSA-N
XLogP2.18
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
CID 58295101
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine
CID 69400823
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126382184
3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 166991014
2-(4-methylbenzoyl)oxy-4-oxobutanoic acid
CID 151909277
(2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid
CID 13457866
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid
CID 10301428
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
CID 138402144
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one?
The IUPAC name of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one (CID 175708199) is (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one.
What is the SMILES notation for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one?
The canonical SMILES for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one is Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.O=C1CC=CON1.
What is the InChIKey of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one?
The InChIKey is MTQPNJLHTGLHMC-MOGJOVFKSA-N. The full InChI is InChI=1S/C20H18O8.C4H5NO2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;6-4-2-1-3-7-5-4/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1,3H,2H2,(H,5,6)/t15-,16-;/m0./s1.
What are the key properties of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one?
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one has a molecular weight of 485.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one is sourced from PubChem (CID 175708199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).