(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid

C14H19NO3S — CID 129363581

IUPAC(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCC(=O)SC[C@H](Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10(16)19-9-12(14(17)18)8-11-4-6-13(7-5-11)15(2)3/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyVUAWROMBPQWLGN-LBPRGKRZSA-N
MW281.38 g/mol
LogP2.28
Rot. Bonds6

About (2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid

(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid (PubChem CID 129363581) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
PubChem CID129363581
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCC(=O)SC[C@H](Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10(16)19-9-12(14(17)18)8-11-4-6-13(7-5-11)15(2)3/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyVUAWROMBPQWLGN-LBPRGKRZSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 42079765
(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 125468039
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
CID 19604203
2-cyclopropyl-3-[4-(dimethylamino)phenyl]propanoic acid
CID 170903926
2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate
CID 157206246
(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
CID 154497388
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
The IUPAC name of (2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid (CID 129363581) is (2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid is CC(=O)SC[C@H](Cc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
The InChIKey is VUAWROMBPQWLGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(16)19-9-12(14(17)18)8-11-4-6-13(7-5-11)15(2)3/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid is sourced from PubChem (CID 129363581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).