(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid

C12H17NO4 — CID 51690896

IUPAC(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1ccc(OC)c(CN[C@H](C)C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-8(12(14)15)13-7-9-6-10(16-2)4-5-11(9)17-3/h4-6,8,13H,7H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKeyXBNQSQIXTOYGKF-MRVPVSSYSA-N
MW239.27 g/mol
LogP1.27
Rot. Bonds6

About (2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid

(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid (PubChem CID 51690896) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
PubChem CID51690896
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1ccc(OC)c(CN[C@H](C)C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-8(12(14)15)13-7-9-6-10(16-2)4-5-11(9)17-3/h4-6,8,13H,7H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKeyXBNQSQIXTOYGKF-MRVPVSSYSA-N
XLogP1.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
CID 82364659
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 11096269
2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 61499464
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
N-[(2,5-dimethoxyphenyl)methyl]butan-2-amine
CID 43177332
2-[(2,5-dimethoxyphenyl)methylamino]-N,4-dimethylpentanamide
CID 43750741
N-[(2,5-dimethoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115623243
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
CID 83194866
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83034354

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid (CID 51690896) is (2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid is COc1ccc(OC)c(CN[C@H](C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is XBNQSQIXTOYGKF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(12(14)15)13-7-9-6-10(16-2)4-5-11(9)17-3/h4-6,8,13H,7H2,1-3H3,(H,14,15)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid?
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 51690896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).