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

C13H19NO3 — CID 776432

IUPAC(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCC(C)COc1ccc([C@H](N)CC(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-9(2)8-17-11-5-3-10(4-6-11)12(14)7-13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeySBXKCNIGZXWFKL-GFCCVEGCSA-N
MW237.30 g/mol
LogP2.20
Rot. Bonds6

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

(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid (PubChem CID 776432) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid
PubChem CID776432
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCC(C)COc1ccc([C@H](N)CC(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-9(2)8-17-11-5-3-10(4-6-11)12(14)7-13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeySBXKCNIGZXWFKL-GFCCVEGCSA-N
XLogP2.20
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
CID 25219626
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 940967
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
4-(2-methylpropoxy)aniline;oxalic acid
CID 70702357
2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 170825217
(2S)-2-amino-3,3-dimethyl-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]butanamide
CID 119815221
4-amino-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]pentanamide;hydrochloride
CID 120563845
N'-[4-(2-methylpropoxy)benzoyl]-4-propan-2-ylbenzohydrazide
CID 17177578
2-amino-3-methyl-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]pentanamide;hydrochloride
CID 119815236

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The IUPAC name of (3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid (CID 776432) is (3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The canonical SMILES for (3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid is CC(C)COc1ccc([C@H](N)CC(=O)O)cc1.
What is the InChIKey of (3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The InChIKey is SBXKCNIGZXWFKL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)8-17-11-5-3-10(4-6-11)12(14)7-13(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-methylpropoxy)phenyl]propanoic acid?
(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 776432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).