2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid

C12H15NO4S — CID 69256351

IUPAC2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid
SMILESCSCC(NC(=O)C(O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-18-7-9(12(16)17)13-11(15)10(14)8-5-3-2-4-6-8/h2-6,9-10,14H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyDTWIACINAJFZDO-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.65
Rot. Bonds6

About 2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid

2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid (PubChem CID 69256351) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid
PubChem CID69256351
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid
SMILESCSCC(NC(=O)C(O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-18-7-9(12(16)17)13-11(15)10(14)8-5-3-2-4-6-8/h2-6,9-10,14H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyDTWIACINAJFZDO-UHFFFAOYSA-N
XLogP0.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid
CID 114212427
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
(2R)-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoic acid
CID 14503812
3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid
CID 110189852
N-butan-2-yl-2-hydroxy-2-phenylacetamide
CID 60674876
(2S)-2-hydroxy-N-(2-hydroxy-1-phenylethyl)-2-phenylacetamide
CID 75483745
(2S)-2-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-2-phenylacetamide
CID 97340411
4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid
CID 80539222
N-(3,3-dimethylbutan-2-yl)-2-hydroxy-2-phenylacetamide
CID 111464644
(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid
CID 107834936
N-(cyanomethyl)-2-hydroxy-2-phenylacetamide
CID 103687126
(2S)-2-hydroxy-3-[(2-hydroxy-2-phenylacetyl)amino]propanoic acid
CID 107833828

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid?
The IUPAC name of 2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid (CID 69256351) is 2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid?
The canonical SMILES for 2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid is CSCC(NC(=O)C(O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid?
The InChIKey is DTWIACINAJFZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-18-7-9(12(16)17)13-11(15)10(14)8-5-3-2-4-6-8/h2-6,9-10,14H,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid?
2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 69256351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).