2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid

C14H23NO6S — CID 91824235

IUPAC2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
SMILESCC(C)[C@H](N)C(=O)OCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H15NO3.C7H8O3S/c1-5(2)6(8)7(10)11-4-3-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,9H,3-4,8H2,1-2H3;2-5H,1H3,(H,8,9,10)/t6-;/m0./s1
InChIKeyKIQNQGPNCRYWKY-RGMNGODLSA-N
MW333.41 g/mol
LogP0.75
Rot. Bonds5

About 2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid

2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid (PubChem CID 91824235) has the molecular formula C14H23NO6S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
PubChem CID91824235
Molecular FormulaC14H23NO6S
Molecular Weight333.41 g/mol
Exact Mass333.12
IUPAC Name2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
SMILESCC(C)[C@H](N)C(=O)OCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H15NO3.C7H8O3S/c1-5(2)6(8)7(10)11-4-3-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,9H,3-4,8H2,1-2H3;2-5H,1H3,(H,8,9,10)/t6-;/m0./s1
InChIKeyKIQNQGPNCRYWKY-RGMNGODLSA-N
XLogP0.75
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.75
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

2-methoxyethanol;4-methylbenzenesulfonic acid
CID 86185124
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150
1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid
CID 158908873
4-methylbenzenesulfonic acid
CID 157221593
(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
CID 175907488
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate
CID 86742967
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid?
The IUPAC name of 2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid (CID 91824235) is 2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid is CC(C)[C@H](N)C(=O)OCCO.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid?
The InChIKey is KIQNQGPNCRYWKY-RGMNGODLSA-N. The full InChI is InChI=1S/C7H15NO3.C7H8O3S/c1-5(2)6(8)7(10)11-4-3-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,9H,3-4,8H2,1-2H3;2-5H,1H3,(H,8,9,10)/t6-;/m0./s1.
What are the key properties of 2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid?
2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid has a molecular weight of 333.41 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 91824235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).