(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid

C13H18N2O3 — CID 67532341

IUPAC(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1cccc(N(C)C)c1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(16)14-12(13(17)18)8-10-5-4-6-11(7-10)15(2)3/h4-7,12H,8H2,1-3H3,(H,14,16)(H,17,18)/t12-/m0/s1
InChIKeyQJVYSSIHZQDJNE-LBPRGKRZSA-N
MW250.30 g/mol
LogP0.88
Rot. Bonds5

About (2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid

(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid (PubChem CID 67532341) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid
PubChem CID67532341
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1cccc(N(C)C)c1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(16)14-12(13(17)18)8-10-5-4-6-11(7-10)15(2)3/h4-7,12H,8H2,1-3H3,(H,14,16)(H,17,18)/t12-/m0/s1
InChIKeyQJVYSSIHZQDJNE-LBPRGKRZSA-N
XLogP0.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride
CID 22950701
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
CID 11823586
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
(2R)-2-acetamido-3-(4-amino-3-chlorophenyl)propanoic acid
CID 69195883
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
2-[3-(dimethylamino)anilino]pentanoic acid
CID 83041129

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid (CID 67532341) is (2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid is CC(=O)N[C@@H](Cc1cccc(N(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid?
The InChIKey is QJVYSSIHZQDJNE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(16)14-12(13(17)18)8-10-5-4-6-11(7-10)15(2)3/h4-7,12H,8H2,1-3H3,(H,14,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid?
(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid is sourced from PubChem (CID 67532341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).