(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

C19H26N2O6 — CID 56744119

IUPAC(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CC(=O)O)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C19H26N2O6/c1-5-19(18(25)26)10-14(17(24)20(2)11-15(22)23)16(21(19)3)12-6-8-13(27-4)9-7-12/h6-9,14,16H,5,10-11H2,1-4H3,(H,22,23)(H,25,26)/t14-,16-,19-/m0/s1
InChIKeyXXVWBIIXVUOJHO-QOKNQOGYSA-N
MW378.43 g/mol
LogP1.46
Rot. Bonds7

About (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56744119) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56744119
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CC(=O)O)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C19H26N2O6/c1-5-19(18(25)26)10-14(17(24)20(2)11-15(22)23)16(21(19)3)12-6-8-13(27-4)9-7-12/h6-9,14,16H,5,10-11H2,1-4H3,(H,22,23)(H,25,26)/t14-,16-,19-/m0/s1
InChIKeyXXVWBIIXVUOJHO-QOKNQOGYSA-N
XLogP1.46
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56744119) is (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CC(=O)O)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is XXVWBIIXVUOJHO-QOKNQOGYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-5-19(18(25)26)10-14(17(24)20(2)11-15(22)23)16(21(19)3)12-6-8-13(27-4)9-7-12/h6-9,14,16H,5,10-11H2,1-4H3,(H,22,23)(H,25,26)/t14-,16-,19-/m0/s1.
What are the key properties of (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56744119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).