3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid

C13H19NO4 — CID 117385813

IUPAC3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid
SMILESCOc1cccc(OC(C)C)c1C(N)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-8(2)18-11-6-4-5-10(17-3)13(11)9(14)7-12(15)16/h4-6,8-9H,7,14H2,1-3H3,(H,15,16)
InChIKeyOUQAKIJGMHOMOF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.96
Rot. Bonds6

About 3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid

3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid (PubChem CID 117385813) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid
PubChem CID117385813
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid
SMILESCOc1cccc(OC(C)C)c1C(N)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-8(2)18-11-6-4-5-10(17-3)13(11)9(14)7-12(15)16/h4-6,8-9H,7,14H2,1-3H3,(H,15,16)
InChIKeyOUQAKIJGMHOMOF-UHFFFAOYSA-N
XLogP1.96
TPSA81.78 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 ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid
CID 117435629
3-amino-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 16642007
(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 9152418
3-(2,6-dimethoxyphenyl)-3-phenylpropanoic acid
CID 175042356
4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid
CID 66096873
3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 117464423
(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171201173
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
CID 129395371
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
ethyl 4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
CID 69085588

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid (CID 117385813) is 3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid is COc1cccc(OC(C)C)c1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is OUQAKIJGMHOMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(2)18-11-6-4-5-10(17-3)13(11)9(14)7-12(15)16/h4-6,8-9H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid?
3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 117385813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).