(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid

C11H15NO2 — CID 79003053

IUPAC(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
SMILESCc1cccc(C)c1[C@@H](N)CC(=O)O
InChIInChI=1S/C11H15NO2/c1-7-4-3-5-8(2)11(7)9(12)6-10(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyHMNDOBLCGKUCFD-VIFPVBQESA-N
MW193.25 g/mol
LogP1.78
Rot. Bonds3

About (3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid

(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid (PubChem CID 79003053) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
PubChem CID79003053
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
SMILESCc1cccc(C)c1[C@@H](N)CC(=O)O
InChIInChI=1S/C11H15NO2/c1-7-4-3-5-8(2)11(7)9(12)6-10(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyHMNDOBLCGKUCFD-VIFPVBQESA-N
XLogP1.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
2-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513881
3-amino-3-(3-bromo-2-fluoro-6-methylphenyl)propanoic acid
CID 84810828
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
(3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid
CID 96783337
1-(2,6-dimethylphenyl)propan-1-amine
CID 55282920
1-(2,6-dimethylphenyl)-2-fluoroethanamine
CID 130061517
(3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol
CID 130664971
3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid
CID 117417739
(3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 139580030
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid (CID 79003053) is (3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid is Cc1cccc(C)c1[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid?
The InChIKey is HMNDOBLCGKUCFD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO2/c1-7-4-3-5-8(2)11(7)9(12)6-10(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid?
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid has a molecular weight of 193.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 79003053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).