sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid

C20H28NNaO5S — CID 175310239

IUPACsodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
SMILESCCCC[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C13H19NO2.C7H8O3S.Na.H/c1-2-3-9-12(14)13(15)16-10-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10;;/h4-8,12H,2-3,9-10,14H2,1H3;2-5H,1H3,(H,8,9,10);;/q;;+1;-1/t12-;;;/m0.../s1
InChIKeyCFLUTAWADDAUSP-JNQXMBDASA-N
MW417.50 g/mol
LogP0.61
Rot. Bonds7

About sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid

sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid (PubChem CID 175310239) has the molecular formula C20H28NNaO5S and a molecular weight of 417.50 g/mol. Its IUPAC name is sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namesodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
PubChem CID175310239
Molecular FormulaC20H28NNaO5S
Molecular Weight417.50 g/mol
Exact Mass417.16
IUPAC Namesodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
SMILESCCCC[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C13H19NO2.C7H8O3S.Na.H/c1-2-3-9-12(14)13(15)16-10-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10;;/h4-8,12H,2-3,9-10,14H2,1H3;2-5H,1H3,(H,8,9,10);;/q;;+1;-1/t12-;;;/m0.../s1
InChIKeyCFLUTAWADDAUSP-JNQXMBDASA-N
XLogP0.61
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate
CID 13191980
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
CID 14949492
3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid
CID 18676864
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
CID 123551906
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
benzyl 2-butylhexanoate
CID 175287311
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
CID 71750214

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid?
The IUPAC name of sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid (CID 175310239) is sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid.
What is the SMILES notation for sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid?
The canonical SMILES for sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid is CCCC[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.[H-].[Na+].
What is the InChIKey of sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid?
The InChIKey is CFLUTAWADDAUSP-JNQXMBDASA-N. The full InChI is InChI=1S/C13H19NO2.C7H8O3S.Na.H/c1-2-3-9-12(14)13(15)16-10-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10;;/h4-8,12H,2-3,9-10,14H2,1H3;2-5H,1H3,(H,8,9,10);;/q;;+1;-1/t12-;;;/m0.../s1.
What are the key properties of sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid?
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid has a molecular weight of 417.50 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175310239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).