(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid

C15H23NO4 — CID 69227121

IUPAC(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCOc1ccc(CN[C@H](CC(=O)O)C(C)C)cc1OC
InChIInChI=1S/C15H23NO4/c1-10(2)12(8-15(17)18)16-9-11-5-6-13(19-3)14(7-11)20-4/h5-7,10,12,16H,8-9H2,1-4H3,(H,17,18)/t12-/m1/s1
InChIKeyIVKWCZQRDAZAKA-GFCCVEGCSA-N
MW281.35 g/mol
LogP2.29
Rot. Bonds8

About (3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid

(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid (PubChem CID 69227121) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid
PubChem CID69227121
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCOc1ccc(CN[C@H](CC(=O)O)C(C)C)cc1OC
InChIInChI=1S/C15H23NO4/c1-10(2)12(8-15(17)18)16-9-11-5-6-13(19-3)14(7-11)20-4/h5-7,10,12,16H,8-9H2,1-4H3,(H,17,18)/t12-/m1/s1
InChIKeyIVKWCZQRDAZAKA-GFCCVEGCSA-N
XLogP2.29
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
2-[(3,4-dimethoxyphenyl)methylamino]-N-methylpropanamide
CID 43400841
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348516
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]propan-1-ol
CID 114985562
(4S)-5-amino-4-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67334155
N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 114316268
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 95003448

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid (CID 69227121) is (3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid is COc1ccc(CN[C@H](CC(=O)O)C(C)C)cc1OC.
What is the InChIKey of (3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is IVKWCZQRDAZAKA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10(2)12(8-15(17)18)16-9-11-5-6-13(19-3)14(7-11)20-4/h5-7,10,12,16H,8-9H2,1-4H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid?
(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 69227121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).