(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate

C38H50N2O11 — CID 139059825

IUPAC(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate
SMILESCO.CO.C[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1.O
InChIInChI=1S/C20H18O8.2C8H11N.2CH4O.H2O/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;2*1-7(9)8-5-3-2-4-6-8;2*1-2;/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2*2-7H,9H2,1H3;2*2H,1H3;1H2/t15-,16-;2*7-;;;/m111.../s1
InChIKeyIYZXOKSARIKFTB-OYKMCHMWSA-N
MW710.82 g/mol
LogP-0.07
Rot. Bonds9

About (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate

(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate (PubChem CID 139059825) has the molecular formula C38H50N2O11 and a molecular weight of 710.82 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate
PubChem CID139059825
Molecular FormulaC38H50N2O11
Molecular Weight710.82 g/mol
Exact Mass710.34
IUPAC Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate
SMILESCO.CO.C[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1.O
InChIInChI=1S/C20H18O8.2C8H11N.2CH4O.H2O/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;2*1-7(9)8-5-3-2-4-6-8;2*1-2;/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2*2-7H,9H2,1H3;2*2H,1H3;1H2/t15-,16-;2*7-;;;/m111.../s1
InChIKeyIYZXOKSARIKFTB-OYKMCHMWSA-N
XLogP-0.07
TPSA260.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.82
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate?
The IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate (CID 139059825) is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate.
What is the SMILES notation for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate?
The canonical SMILES for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate is CO.CO.C[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1.O.
What is the InChIKey of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate?
The InChIKey is IYZXOKSARIKFTB-OYKMCHMWSA-N. The full InChI is InChI=1S/C20H18O8.2C8H11N.2CH4O.H2O/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;2*1-7(9)8-5-3-2-4-6-8;2*1-2;/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2*2-7H,9H2,1H3;2*2H,1H3;1H2/t15-,16-;2*7-;;;/m111.../s1.
What are the key properties of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate?
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate has a molecular weight of 710.82 g/mol, XLogP of -0.07, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate;methanol;bis([(1R)-1-phenylethyl]azanium);hydrate is sourced from PubChem (CID 139059825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).