benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate

C16H19NO6S — CID 13191980

IUPACbenzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate
SMILESNC(CO)C(=O)OCc1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H13NO3.C6H6O3S/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;7-10(8,9)6-4-2-1-3-5-6/h1-5,9,12H,6-7,11H2;1-5H,(H,7,8,9)
InChIKeyAJKFQGHWMCPNTI-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.98
Rot. Bonds5

About benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate

benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate (PubChem CID 13191980) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Namebenzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate
PubChem CID13191980
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Namebenzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate
SMILESNC(CO)C(=O)OCc1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H13NO3.C6H6O3S/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;7-10(8,9)6-4-2-1-3-5-6/h1-5,9,12H,6-7,11H2;1-5H,(H,7,8,9)
InChIKeyAJKFQGHWMCPNTI-UHFFFAOYSA-N
XLogP0.98
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.98
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

2-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxymethyl]phenyl]benzenesulfonic acid
CID 163564237
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
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
ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene
CID 161451981
(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
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl 2-amino-4-bromobutanoate
CID 18467389

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate?
The IUPAC name of benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate (CID 13191980) is benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate.
What is the SMILES notation for benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate?
The canonical SMILES for benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate is NC(CO)C(=O)OCc1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate?
The InChIKey is AJKFQGHWMCPNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C6H6O3S/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;7-10(8,9)6-4-2-1-3-5-6/h1-5,9,12H,6-7,11H2;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate?
benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate has a molecular weight of 353.40 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate is sourced from PubChem (CID 13191980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).