(2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid

C18H21NO4 — CID 125466047

IUPAC(2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid
SMILESCOc1cc(N)c(CC[C@@H](C(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C18H21NO4/c1-22-16-10-13(15(19)11-17(16)23-2)8-9-14(18(20)21)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,19H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyPDDWXUMETIQRIW-CQSZACIVSA-N
MW315.37 g/mol
LogP3.09
Rot. Bonds7

About (2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid

(2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid (PubChem CID 125466047) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid
PubChem CID125466047
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid
SMILESCOc1cc(N)c(CC[C@@H](C(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C18H21NO4/c1-22-16-10-13(15(19)11-17(16)23-2)8-9-14(18(20)21)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,19H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyPDDWXUMETIQRIW-CQSZACIVSA-N
XLogP3.09
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid?
The IUPAC name of (2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid (CID 125466047) is (2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid.
What is the SMILES notation for (2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid?
The canonical SMILES for (2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid is COc1cc(N)c(CC[C@@H](C(=O)O)c2ccccc2)cc1OC.
What is the InChIKey of (2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid?
The InChIKey is PDDWXUMETIQRIW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-16-10-13(15(19)11-17(16)23-2)8-9-14(18(20)21)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,19H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid?
(2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-amino-4,5-dimethoxyphenyl)-2-phenylbutanoic acid is sourced from PubChem (CID 125466047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).