ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene

C12H19NO5S — CID 161451981

IUPACethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene
SMILESCCOC(=O)[C@@H](N)CO.CS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O2S.C5H11NO3/c1-10(8,9)7-5-3-2-4-6-7;1-2-9-5(8)4(6)3-7/h2-6H,1H3;4,7H,2-3,6H2,1H3/t;4-/m.0/s1
InChIKeyWAQKWTKBBXMNMA-VWMHFEHESA-N
MW289.35 g/mol
LogP-0.04
Rot. Bonds4

About ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene

ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene (PubChem CID 161451981) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene
PubChem CID161451981
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Nameethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene
SMILESCCOC(=O)[C@@H](N)CO.CS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O2S.C5H11NO3/c1-10(8,9)7-5-3-2-4-6-7;1-2-9-5(8)4(6)3-7/h2-6H,1H3;4,7H,2-3,6H2,1H3/t;4-/m.0/s1
InChIKeyWAQKWTKBBXMNMA-VWMHFEHESA-N
XLogP-0.04
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Fluoro-benzenesulfonylamino)-3-hydroxypropionic acid
CID 3145517
Sodium 2-(benzenesulfonamido)-3-hydroxypropanoate
CID 44356271
3-Hydroxy-2-[(phenylsulfonyl)amino]propanoic acid
CID 10955823
3-(Phenylsulfonyl)alanine
CID 4327849
Phenylsulfonyl-L-serine
CID 12003065
((4-Fluorophenyl)sulfonyl)-L-serine
CID 705714
2-[(3-Fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 16772118
(2S)-2-[(3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 29898590
(2S)-2-[(4-fluorophenyl)sulfonylmethylamino]-3-hydroxypropanoic acid
CID 90384203
methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxy-propanoate
CID 131736578
methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxy-butanoate
CID 131736591
methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxy-propanoate
CID 131736597

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene?
The IUPAC name of ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene (CID 161451981) is ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene.
What is the SMILES notation for ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene?
The canonical SMILES for ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene is CCOC(=O)[C@@H](N)CO.CS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene?
The InChIKey is WAQKWTKBBXMNMA-VWMHFEHESA-N. The full InChI is InChI=1S/C7H8O2S.C5H11NO3/c1-10(8,9)7-5-3-2-4-6-7;1-2-9-5(8)4(6)3-7/h2-6H,1H3;4,7H,2-3,6H2,1H3/t;4-/m.0/s1.
What are the key properties of ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene?
ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene has a molecular weight of 289.35 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene is sourced from PubChem (CID 161451981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).