(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one

C29H36N2O10 — CID 66660501

IUPAC(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
SMILESCC(C)(C)OC[C@H]1NCCNC1=O.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C9H18N2O2/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;1-9(2,3)13-6-7-8(12)11-5-4-10-7/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);7,10H,4-6H2,1-3H3,(H,11,12)/t15-,16-;7-/m11/s1
InChIKeyVMGDWHWYIRPJGS-VBSBJEECSA-N
MW572.61 g/mol
LogP2.11
Rot. Bonds9

About (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one

(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one (PubChem CID 66660501) has the molecular formula C29H36N2O10 and a molecular weight of 572.61 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
PubChem CID66660501
Molecular FormulaC29H36N2O10
Molecular Weight572.61 g/mol
Exact Mass572.24
IUPAC Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
SMILESCC(C)(C)OC[C@H]1NCCNC1=O.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C9H18N2O2/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;1-9(2,3)13-6-7-8(12)11-5-4-10-7/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);7,10H,4-6H2,1-3H3,(H,11,12)/t15-,16-;7-/m11/s1
InChIKeyVMGDWHWYIRPJGS-VBSBJEECSA-N
XLogP2.11
TPSA177.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N1,N6-bis[(1S)-2-Methyl-1-(methylcarbamoyl)propyl]-(2R,3R,4R,5R)-2,5-bis{4-[(E)-2-methoxycarbonylethenyl]-benzyloxy}-3,4-dihydroxyhexanediamide
CID 5327475
3-[N-(methylethyl)carbamoyl]-2,3-diphenylcarbonyloxypropanoic acid
CID 2787253
[(3R)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 4-pentylbenzoate
CID 44347671
[(3R)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] benzoate
CID 44347841
[(3R)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 4-decylbenzoate
CID 44347963
[(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate
CID 171350281
ethyl (2R,3R)-2-(dodecanoylamino)-4-oxo-4-phenyl-3-phenylmethoxybutanoate
CID 12141165
tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate
CID 101351635
Cbz-Ser(Bz)-Ser-OMe
CID 134877512
Cbz-Ser(Bz)-DL-Gly(OAc)-OMe
CID 134924870
(R,R)-(-)-O,O'-Dibenzoyltartaric acid mono(N-methylamide)
CID 139063761
dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate
CID 139192229

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one (CID 66660501) is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one.
What is the SMILES notation for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The canonical SMILES for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one is CC(C)(C)OC[C@H]1NCCNC1=O.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The InChIKey is VMGDWHWYIRPJGS-VBSBJEECSA-N. The full InChI is InChI=1S/C20H18O8.C9H18N2O2/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;1-9(2,3)13-6-7-8(12)11-5-4-10-7/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);7,10H,4-6H2,1-3H3,(H,11,12)/t15-,16-;7-/m11/s1.
What are the key properties of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one has a molecular weight of 572.61 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one is sourced from PubChem (CID 66660501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).