(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid

C13H19NO4 — CID 83194866

IUPAC(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
SMILESCOc1cc(C)c(CN[C@H](C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO4/c1-8-5-11(17-3)12(18-4)6-10(8)7-14-9(2)13(15)16/h5-6,9,14H,7H2,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyFJAJQFBAXTUWRW-SECBINFHSA-N
MW253.30 g/mol
LogP1.57
Rot. Bonds6

About (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid

(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid (PubChem CID 83194866) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
PubChem CID83194866
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
SMILESCOc1cc(C)c(CN[C@H](C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO4/c1-8-5-11(17-3)12(18-4)6-10(8)7-14-9(2)13(15)16/h5-6,9,14H,7H2,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyFJAJQFBAXTUWRW-SECBINFHSA-N
XLogP1.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
CID 94212923
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate
CID 60781980
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
CID 43465736
2-(4,5-dimethoxy-2-methylanilino)propanoic acid
CID 66173318
N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide
CID 115193611
2-[[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]amino]propanoic acid
CID 112513634
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea
CID 115192661
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 11096269

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid?
The IUPAC name of (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid (CID 83194866) is (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid is COc1cc(C)c(CN[C@H](C)C(=O)O)cc1OC.
What is the InChIKey of (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid?
The InChIKey is FJAJQFBAXTUWRW-SECBINFHSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-5-11(17-3)12(18-4)6-10(8)7-14-9(2)13(15)16/h5-6,9,14H,7H2,1-4H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid?
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 83194866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).