4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate

C27H49NO5S — CID 86742967

IUPAC4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@@H](N)CC(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H41NO2.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-20(22)19(21)17-18(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h18-19H,4-17,21H2,1-3H3;2-5H,1H3,(H,8,9,10)/t19-;/m0./s1
InChIKeyGZJWYXRBGRTUTI-FYZYNONXSA-N
MW499.76 g/mol
LogP6.85
Rot. Bonds17

About 4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate

4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate (PubChem CID 86742967) has the molecular formula C27H49NO5S and a molecular weight of 499.76 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate
PubChem CID86742967
Molecular FormulaC27H49NO5S
Molecular Weight499.76 g/mol
Exact Mass499.33
IUPAC Name4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@@H](N)CC(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H41NO2.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-20(22)19(21)17-18(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h18-19H,4-17,21H2,1-3H3;2-5H,1H3,(H,8,9,10)/t19-;/m0./s1
InChIKeyGZJWYXRBGRTUTI-FYZYNONXSA-N
XLogP6.85
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.76
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
dodecyl (2R)-2-amino-4-methylpentanoate;hydrochloride
CID 156902414
tetradecyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 154585621
(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
CID 175907488
8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride
CID 158611117
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid
CID 22866696
4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid
CID 102204347
ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate
CID 175842395
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate
CID 87815188
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of 4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate (CID 86742967) is 4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for 4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate is CCCCCCCCCCCCCCOC(=O)[C@@H](N)CC(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is GZJWYXRBGRTUTI-FYZYNONXSA-N. The full InChI is InChI=1S/C20H41NO2.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-20(22)19(21)17-18(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h18-19H,4-17,21H2,1-3H3;2-5H,1H3,(H,8,9,10)/t19-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate?
4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 499.76 g/mol, XLogP of 6.85, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 86742967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).