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

C12H17NO4 — CID 68733160

IUPAC(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
SMILESCOc1ccc(OC)c(CC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-16-9-4-6-11(17-2)8(7-9)3-5-10(13)12(14)15/h4,6-7,10H,3,5,13H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyAQHHTVHHOWNXAV-SNVBAGLBSA-N
MW239.27 g/mol
LogP1.05
Rot. Bonds6

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

(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid (PubChem CID 68733160) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
PubChem CID68733160
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
SMILESCOc1ccc(OC)c(CC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-16-9-4-6-11(17-2)8(7-9)3-5-10(13)12(14)15/h4,6-7,10H,3,5,13H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyAQHHTVHHOWNXAV-SNVBAGLBSA-N
XLogP1.05
TPSA81.78 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 ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]propanamide;hydrochloride
CID 119279764
2-amino-5-(5-ethyl-2-methoxyphenyl)pentanoic acid
CID 115005494
2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid
CID 115241190
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
2-(2,5-dimethoxyphenyl)ethyl carbamate
CID 175601601
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 22691311
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 115241105
3-(2,5-dimethoxyphenyl)propanoyl chloride
CID 121219721

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid?
The IUPAC name of (2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid (CID 68733160) is (2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid?
The canonical SMILES for (2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid is COc1ccc(OC)c(CC[C@@H](N)C(=O)O)c1.
What is the InChIKey of (2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid?
The InChIKey is AQHHTVHHOWNXAV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO4/c1-16-9-4-6-11(17-2)8(7-9)3-5-10(13)12(14)15/h4,6-7,10H,3,5,13H2,1-2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid?
(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 68733160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).