benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate

C17H19NO5S — CID 137363706

IUPACbenzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OC[C@H](N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19NO5S/c1-13-7-9-15(10-8-13)24(20,21)23-12-16(18)17(19)22-11-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3/t16-/m0/s1
InChIKeyHKSNNAYHEDPELA-INIZCTEOSA-N
MW349.41 g/mol
LogP1.77
Rot. Bonds7

About benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate

benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 137363706) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID137363706
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namebenzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OC[C@H](N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19NO5S/c1-13-7-9-15(10-8-13)24(20,21)23-12-16(18)17(19)22-11-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3/t16-/m0/s1
InChIKeyHKSNNAYHEDPELA-INIZCTEOSA-N
XLogP1.77
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 88739208
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate (CID 137363706) is benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate is Cc1ccc(S(=O)(=O)OC[C@H](N)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is HKSNNAYHEDPELA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-13-7-9-15(10-8-13)24(20,21)23-12-16(18)17(19)22-11-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate?
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 349.41 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 137363706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).