(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid

C23H28N2O4 — CID 70247287

IUPAC(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@@](C)(C(=O)O)N(C)C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C23H28N2O4/c1-23(22(27)28,25(2)21(26)19-8-6-14-24-19)15-16-10-12-17(13-11-16)18-7-4-5-9-20(18)29-3/h4-5,7,9-13,19,24H,6,8,14-15H2,1-3H3,(H,27,28)/t19-,23-/m0/s1
InChIKeyRGWFZUFMTPIAKD-CVDCTZTESA-N
MW396.49 g/mol
LogP2.96
Rot. Bonds7

About (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 70247287) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID70247287
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@@](C)(C(=O)O)N(C)C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C23H28N2O4/c1-23(22(27)28,25(2)21(26)19-8-6-14-24-19)15-16-10-12-17(13-11-16)18-7-4-5-9-20(18)29-3/h4-5,7,9-13,19,24H,6,8,14-15H2,1-3H3,(H,27,28)/t19-,23-/m0/s1
InChIKeyRGWFZUFMTPIAKD-CVDCTZTESA-N
XLogP2.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid (CID 70247287) is (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid is COc1ccccc1-c1ccc(C[C@@](C)(C(=O)O)N(C)C(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is RGWFZUFMTPIAKD-CVDCTZTESA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(22(27)28,25(2)21(26)19-8-6-14-24-19)15-16-10-12-17(13-11-16)18-7-4-5-9-20(18)29-3/h4-5,7,9-13,19,24H,6,8,14-15H2,1-3H3,(H,27,28)/t19-,23-/m0/s1.
What are the key properties of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-methyl-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70247287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).