(2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid

C31H41NO9 — CID 175774106

IUPAC(2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid
SMILESCCC(c1ccccc1OCC(=O)OC)[C@]1(C(=O)O)CCCCN1C(=O)[C@@H](CC)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H41NO9/c1-7-21(20-17-25(37-3)28(40-6)26(18-20)38-4)29(34)32-16-12-11-15-31(32,30(35)36)23(8-2)22-13-9-10-14-24(22)41-19-27(33)39-5/h9-10,13-14,17-18,21,23H,7-8,11-12,15-16,19H2,1-6H3,(H,35,36)/t21-,23?,31-/m0/s1
InChIKeyMFSHTYVFRFDXLT-BJDVTJAWSA-N
MW571.67 g/mol
LogP4.79
Rot. Bonds13

About (2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid

(2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid (PubChem CID 175774106) has the molecular formula C31H41NO9 and a molecular weight of 571.67 g/mol. Its IUPAC name is (2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid
PubChem CID175774106
Molecular FormulaC31H41NO9
Molecular Weight571.67 g/mol
Exact Mass571.28
IUPAC Name(2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid
SMILESCCC(c1ccccc1OCC(=O)OC)[C@]1(C(=O)O)CCCCN1C(=O)[C@@H](CC)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H41NO9/c1-7-21(20-17-25(37-3)28(40-6)26(18-20)38-4)29(34)32-16-12-11-15-31(32,30(35)36)23(8-2)22-13-9-10-14-24(22)41-19-27(33)39-5/h9-10,13-14,17-18,21,23H,7-8,11-12,15-16,19H2,1-6H3,(H,35,36)/t21-,23?,31-/m0/s1
InChIKeyMFSHTYVFRFDXLT-BJDVTJAWSA-N
XLogP4.79
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid
CID 122583857
(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid
CID 122584168
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
CID 154688480
2-(2-butan-2-ylphenoxy)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 55709625
methyl 2-[2-[1-(ethylamino)propyl]phenoxy]acetate
CID 60881530
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 140744043
[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-oxo-4-(3-oxobutoxy)butoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;methane
CID 165090020
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 55545946
1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3420287
methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate
CID 102244168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid (CID 175774106) is (2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid is CCC(c1ccccc1OCC(=O)OC)[C@]1(C(=O)O)CCCCN1C(=O)[C@@H](CC)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid?
The InChIKey is MFSHTYVFRFDXLT-BJDVTJAWSA-N. The full InChI is InChI=1S/C31H41NO9/c1-7-21(20-17-25(37-3)28(40-6)26(18-20)38-4)29(34)32-16-12-11-15-31(32,30(35)36)23(8-2)22-13-9-10-14-24(22)41-19-27(33)39-5/h9-10,13-14,17-18,21,23H,7-8,11-12,15-16,19H2,1-6H3,(H,35,36)/t21-,23?,31-/m0/s1.
What are the key properties of (2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid?
(2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid has a molecular weight of 571.67 g/mol, XLogP of 4.79, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175774106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).