2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid

C16H17NO6S — CID 163564237

IUPAC2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid
SMILESN[C@H](CO)C(=O)OCc1ccc(-c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C16H17NO6S/c17-14(9-18)16(19)23-10-11-5-7-12(8-6-11)13-3-1-2-4-15(13)24(20,21)22/h1-8,14,18H,9-10,17H2,(H,20,21,22)/t14-/m1/s1
InChIKeyFTVFCGLGRUTTDP-CQSZACIVSA-N
MW351.38 g/mol
LogP0.96
Rot. Bonds6

About 2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid

2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid (PubChem CID 163564237) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid
PubChem CID163564237
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid
SMILESN[C@H](CO)C(=O)OCc1ccc(-c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C16H17NO6S/c17-14(9-18)16(19)23-10-11-5-7-12(8-6-11)13-3-1-2-4-15(13)24(20,21)22/h1-8,14,18H,9-10,17H2,(H,20,21,22)/t14-/m1/s1
InChIKeyFTVFCGLGRUTTDP-CQSZACIVSA-N
XLogP0.96
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate
CID 13191980
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
azulene-1-sulfonic acid
CID 159727462
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
(2S)-2-amino-3-hydroxypropanoic acid;benzyl carbamate
CID 67874309
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
benzyl 2-amino-3-chloropropanoate;hydrochloride
CID 175069294

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid?
The IUPAC name of 2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid (CID 163564237) is 2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid?
The canonical SMILES for 2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid is N[C@H](CO)C(=O)OCc1ccc(-c2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid?
The InChIKey is FTVFCGLGRUTTDP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17NO6S/c17-14(9-18)16(19)23-10-11-5-7-12(8-6-11)13-3-1-2-4-15(13)24(20,21)22/h1-8,14,18H,9-10,17H2,(H,20,21,22)/t14-/m1/s1.
What are the key properties of 2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid?
2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid has a molecular weight of 351.38 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 163564237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).