ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid

C17H28N2O6S — CID 22866696

IUPACethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)CNC(=O)[C@@H](N)CC(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H20N2O3.C7H8O3S/c1-4-15-9(13)6-12-10(14)8(11)5-7(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,4-6,11H2,1-3H3,(H,12,14);2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKeyOYWHBKWUSRKKLT-QRPNPIFTSA-N
MW388.49 g/mol
LogP1.28
Rot. Bonds7

About ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid

ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid (PubChem CID 22866696) has the molecular formula C17H28N2O6S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid
PubChem CID22866696
Molecular FormulaC17H28N2O6S
Molecular Weight388.49 g/mol
Exact Mass388.17
IUPAC Nameethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)CNC(=O)[C@@H](N)CC(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H20N2O3.C7H8O3S/c1-4-15-9(13)6-12-10(14)8(11)5-7(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,4-6,11H2,1-3H3,(H,12,14);2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKeyOYWHBKWUSRKKLT-QRPNPIFTSA-N
XLogP1.28
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.28
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

(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
CID 175907488
4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate
CID 86742967
ethyl 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]acetate;hydrochloride
CID 120667027
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819
butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
CID 167423962
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
ethyl 2-(2-methylsulfonylpropanoylamino)acetate
CID 115589392
3-amino-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 560349
tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid
CID 174441504
benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
CID 55350464
ethyl 2-[[(2S)-2-aminopentanoyl]amino]acetate
CID 107568770
3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
CID 173307158

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid?
The IUPAC name of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid (CID 22866696) is ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid.
What is the SMILES notation for ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid?
The canonical SMILES for ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid is CCOC(=O)CNC(=O)[C@@H](N)CC(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid?
The InChIKey is OYWHBKWUSRKKLT-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H20N2O3.C7H8O3S/c1-4-15-9(13)6-12-10(14)8(11)5-7(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,4-6,11H2,1-3H3,(H,12,14);2-5H,1H3,(H,8,9,10)/t8-;/m0./s1.
What are the key properties of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid?
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid has a molecular weight of 388.49 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 22866696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).