2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid

C14H22Cl2N2O11S2 — CID 21119441

IUPAC2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1.NCC(=O)O.O=S(=O)(O)O
InChIInChI=1S/C12H15Cl2NO5S.C2H5NO2.H2O4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14;3-1-2(4)5;1-5(2,3)4/h2-5,9-11,16-17H,6H2,1H3,(H,15,18);1,3H2,(H,4,5);(H2,1,2,3,4)/t9-,10-;;/m1../s1
InChIKeyFLDPGAPSQNRFNW-HSTMFJOWSA-N
MW529.37 g/mol
LogP-1.22
Rot. Bonds7

About 2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid

2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid (PubChem CID 21119441) has the molecular formula C14H22Cl2N2O11S2 and a molecular weight of 529.37 g/mol. Its IUPAC name is 2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid.

Molecular Properties

Compound Name2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid
PubChem CID21119441
Molecular FormulaC14H22Cl2N2O11S2
Molecular Weight529.37 g/mol
Exact Mass528.00
IUPAC Name2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1.NCC(=O)O.O=S(=O)(O)O
InChIInChI=1S/C12H15Cl2NO5S.C2H5NO2.H2O4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14;3-1-2(4)5;1-5(2,3)4/h2-5,9-11,16-17H,6H2,1H3,(H,15,18);1,3H2,(H,4,5);(H2,1,2,3,4)/t9-,10-;;/m1../s1
InChIKeyFLDPGAPSQNRFNW-HSTMFJOWSA-N
XLogP-1.22
TPSA241.62 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.37
LogP ≤ 5-1.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid
CID 70470483
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride
CID 21151559
2,2-dichloro-N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide;hydrochloride
CID 172835008
2,2-dichloro-N-[1-(4-chlorophenyl)-1,3-dihydroxypropan-2-yl]acetamide
CID 23274982
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane
CID 162082008
[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382
(1R,2S)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 12936087
2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CID 14597706
aniline;cobalt;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;platinum
CID 175608739

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid?
The IUPAC name of 2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid (CID 21119441) is 2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid.
What is the SMILES notation for 2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid?
The canonical SMILES for 2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid is CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1.NCC(=O)O.O=S(=O)(O)O.
What is the InChIKey of 2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid?
The InChIKey is FLDPGAPSQNRFNW-HSTMFJOWSA-N. The full InChI is InChI=1S/C12H15Cl2NO5S.C2H5NO2.H2O4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14;3-1-2(4)5;1-5(2,3)4/h2-5,9-11,16-17H,6H2,1H3,(H,15,18);1,3H2,(H,4,5);(H2,1,2,3,4)/t9-,10-;;/m1../s1.
What are the key properties of 2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid?
2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid has a molecular weight of 529.37 g/mol, XLogP of -1.22, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid is sourced from PubChem (CID 21119441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).