(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid

C13H19NO4 — CID 9152418

IUPAC(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
SMILESCCCOc1c(OC)cccc1[C@H](N)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-3-7-18-13-9(10(14)8-12(15)16)5-4-6-11(13)17-2/h4-6,10H,3,7-8,14H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyUBALOCJEHATZOI-SNVBAGLBSA-N
MW253.30 g/mol
LogP1.96
Rot. Bonds7

About (3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid

(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid (PubChem CID 9152418) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
PubChem CID9152418
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
SMILESCCCOc1c(OC)cccc1[C@H](N)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-3-7-18-13-9(10(14)8-12(15)16)5-4-6-11(13)17-2/h4-6,10H,3,7-8,14H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyUBALOCJEHATZOI-SNVBAGLBSA-N
XLogP1.96
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid
CID 7139541
3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 117435625
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117478973
4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid
CID 66096873
2-amino-2-(2-ethoxy-3-methoxyphenyl)ethanol
CID 77130049
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082
3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid
CID 117385813
(2S)-2-amino-2-(3-methoxy-2-phenylmethoxyphenyl)ethanol
CID 66515873

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid (CID 9152418) is (3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid is CCCOc1c(OC)cccc1[C@H](N)CC(=O)O.
What is the InChIKey of (3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid?
The InChIKey is UBALOCJEHATZOI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-7-18-13-9(10(14)8-12(15)16)5-4-6-11(13)17-2/h4-6,10H,3,7-8,14H2,1-2H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid?
(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid is sourced from PubChem (CID 9152418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).