[[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid

C20H23NO9S — CID 88941418

IUPAC[[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid
SMILESC[C@H](COC(=O)[C@H](Cc1ccc(O)c(O)c1)NCS(=O)(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C20H23NO9S/c1-13(30-19(24)15-5-3-2-4-6-15)11-29-20(25)16(21-12-31(26,27)28)9-14-7-8-17(22)18(23)10-14/h2-8,10,13,16,21-23H,9,11-12H2,1H3,(H,26,27,28)/t13-,16+/m1/s1
InChIKeyNUCSIFCEUZJWCS-CJNGLKHVSA-N
MW453.47 g/mol
LogP1.23
Rot. Bonds10

About [[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid

[[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid (PubChem CID 88941418) has the molecular formula C20H23NO9S and a molecular weight of 453.47 g/mol. Its IUPAC name is [[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid
PubChem CID88941418
Molecular FormulaC20H23NO9S
Molecular Weight453.47 g/mol
Exact Mass453.11
IUPAC Name[[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid
SMILESC[C@H](COC(=O)[C@H](Cc1ccc(O)c(O)c1)NCS(=O)(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C20H23NO9S/c1-13(30-19(24)15-5-3-2-4-6-15)11-29-20(25)16(21-12-31(26,27)28)9-14-7-8-17(22)18(23)10-14/h2-8,10,13,16,21-23H,9,11-12H2,1H3,(H,26,27,28)/t13-,16+/m1/s1
InChIKeyNUCSIFCEUZJWCS-CJNGLKHVSA-N
XLogP1.23
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid with MolForge

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Related Compounds

(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride
CID 67213639
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate
CID 121288716
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 66931180
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate
CID 22860328
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
CID 66944012
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid
CID 67213671

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid?
The IUPAC name of [[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid (CID 88941418) is [[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid.
What is the SMILES notation for [[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid?
The canonical SMILES for [[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid is C[C@H](COC(=O)[C@H](Cc1ccc(O)c(O)c1)NCS(=O)(=O)O)OC(=O)c1ccccc1.
What is the InChIKey of [[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid?
The InChIKey is NUCSIFCEUZJWCS-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H23NO9S/c1-13(30-19(24)15-5-3-2-4-6-15)11-29-20(25)16(21-12-31(26,27)28)9-14-7-8-17(22)18(23)10-14/h2-8,10,13,16,21-23H,9,11-12H2,1H3,(H,26,27,28)/t13-,16+/m1/s1.
What are the key properties of [[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid?
[[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid has a molecular weight of 453.47 g/mol, XLogP of 1.23, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid is sourced from PubChem (CID 88941418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).