(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid

C13H19NO2 — CID 940967

IUPAC(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc([C@H](N)CC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)7-10-3-5-11(6-4-10)12(14)8-13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyXGEJDTHTIFGUEZ-GFCCVEGCSA-N
MW221.30 g/mol
LogP2.36
Rot. Bonds5

About (3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid

(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 940967) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID940967
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc([C@H](N)CC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)7-10-3-5-11(6-4-10)12(14)8-13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyXGEJDTHTIFGUEZ-GFCCVEGCSA-N
XLogP2.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 116848740
methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
CID 79018358
(5S)-5-amino-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 28931162
(3R)-3-amino-3-(4-propylphenyl)propanoic acid
CID 95997919
(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 776432
3-amino-3-[4-(3-hydroxypropyl)phenyl]propanoic acid
CID 117115833
3-amino-4-methyl-5-(4-propan-2-ylphenyl)pentanoic acid
CID 53417419
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436
Ibuprofen (sodium)
CID 45052535
CID 175760114
CID 175760114

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of (3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid (CID 940967) is (3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for (3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc([C@H](N)CC(=O)O)cc1.
What is the InChIKey of (3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is XGEJDTHTIFGUEZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)7-10-3-5-11(6-4-10)12(14)8-13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid?
(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 940967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).