bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate

C28H44N2O14 — CID 3041631

IUPACbis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CC(C)N(CCN(C)C)CC1C.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C20H32N2O2.2C4H6O6/c1-6-19(23)24-20(18-10-8-7-9-11-18)14-17(3)22(15-16(20)2)13-12-21(4)5;2*5-1(3(7)8)2(6)4(9)10/h7-11,16-17H,6,12-15H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1
InChIKeyXFANSAMBJGSWKI-ZYYAQZALSA-N
MW632.66 g/mol
LogP-1.12
Rot. Bonds12

About bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate

bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate (PubChem CID 3041631) has the molecular formula C28H44N2O14 and a molecular weight of 632.66 g/mol. Its IUPAC name is bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate.

Molecular Properties

Compound Namebis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate
PubChem CID3041631
Molecular FormulaC28H44N2O14
Molecular Weight632.66 g/mol
Exact Mass632.28
IUPAC Namebis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CC(C)N(CCN(C)C)CC1C.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C20H32N2O2.2C4H6O6/c1-6-19(23)24-20(18-10-8-7-9-11-18)14-17(3)22(15-16(20)2)13-12-21(4)5;2*5-1(3(7)8)2(6)4(9)10/h7-11,16-17H,6,12-15H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1
InChIKeyXFANSAMBJGSWKI-ZYYAQZALSA-N
XLogP-1.12
TPSA262.90 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 5-1.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate?
The IUPAC name of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate (CID 3041631) is bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate.
What is the SMILES notation for bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate?
The canonical SMILES for bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate is CCC(=O)OC1(c2ccccc2)CC(C)N(CCN(C)C)CC1C.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate?
The InChIKey is XFANSAMBJGSWKI-ZYYAQZALSA-N. The full InChI is InChI=1S/C20H32N2O2.2C4H6O6/c1-6-19(23)24-20(18-10-8-7-9-11-18)14-17(3)22(15-16(20)2)13-12-21(4)5;2*5-1(3(7)8)2(6)4(9)10/h7-11,16-17H,6,12-15H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1.
What are the key properties of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate?
bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate has a molecular weight of 632.66 g/mol, XLogP of -1.12, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate is sourced from PubChem (CID 3041631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).