ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid

C45H63NO16 — CID 160559347

IUPACethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid
SMILESCC.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(C=O)c(OC)c(OC)c1.CC[C@H](C(=O)O)c1cc(OC)c(OC)c(OC)c1.COc1cc(CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H25NO6.C13H18O5.C11H14O5.C2H6/c1-4-14(18(22)20-8-6-5-7-15(20)19(23)24)12-9-13(11-21)17(26-3)16(10-12)25-2;1-5-9(13(14)15)8-6-10(16-2)12(18-4)11(7-8)17-3;1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3;1-2/h9-11,14-15H,4-8H2,1-3H3,(H,23,24);6-7,9H,5H2,1-4H3,(H,14,15);4-5H,6H2,1-3H3,(H,12,13);1-2H3/t14-,15-;9-;;/m00../s1
InChIKeyQZCHPSHGPYXFCJ-FEOOUUEQSA-N
MW873.99 g/mol
LogP7.13
Rot. Bonds18

About ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid

ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid (PubChem CID 160559347) has the molecular formula C45H63NO16 and a molecular weight of 873.99 g/mol. Its IUPAC name is ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Nameethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid
PubChem CID160559347
Molecular FormulaC45H63NO16
Molecular Weight873.99 g/mol
Exact Mass873.41
IUPAC Nameethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid
SMILESCC.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(C=O)c(OC)c(OC)c1.CC[C@H](C(=O)O)c1cc(OC)c(OC)c(OC)c1.COc1cc(CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H25NO6.C13H18O5.C11H14O5.C2H6/c1-4-14(18(22)20-8-6-5-7-15(20)19(23)24)12-9-13(11-21)17(26-3)16(10-12)25-2;1-5-9(13(14)15)8-6-10(16-2)12(18-4)11(7-8)17-3;1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3;1-2/h9-11,14-15H,4-8H2,1-3H3,(H,23,24);6-7,9H,5H2,1-4H3,(H,14,15);4-5H,6H2,1-3H3,(H,12,13);1-2H3/t14-,15-;9-;;/m00../s1
InChIKeyQZCHPSHGPYXFCJ-FEOOUUEQSA-N
XLogP7.13
TPSA223.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.99
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid?
The IUPAC name of ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid (CID 160559347) is ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid.
What is the SMILES notation for ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid?
The canonical SMILES for ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid is CC.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(C=O)c(OC)c(OC)c1.CC[C@H](C(=O)O)c1cc(OC)c(OC)c(OC)c1.COc1cc(CC(=O)O)cc(OC)c1OC.
What is the InChIKey of ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid?
The InChIKey is QZCHPSHGPYXFCJ-FEOOUUEQSA-N. The full InChI is InChI=1S/C19H25NO6.C13H18O5.C11H14O5.C2H6/c1-4-14(18(22)20-8-6-5-7-15(20)19(23)24)12-9-13(11-21)17(26-3)16(10-12)25-2;1-5-9(13(14)15)8-6-10(16-2)12(18-4)11(7-8)17-3;1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3;1-2/h9-11,14-15H,4-8H2,1-3H3,(H,23,24);6-7,9H,5H2,1-4H3,(H,14,15);4-5H,6H2,1-3H3,(H,12,13);1-2H3/t14-,15-;9-;;/m00../s1.
What are the key properties of ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid?
ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid has a molecular weight of 873.99 g/mol, XLogP of 7.13, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid is sourced from PubChem (CID 160559347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).