2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium

C10H25N2O3S+ — CID 87095339

IUPAC2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium
SMILESCSCCC(N)C(=O)O.C[N+](C)(C)CCO
InChIInChI=1S/C5H11NO2S.C5H14NO/c1-9-3-2-4(6)5(7)8;1-6(2,3)4-5-7/h4H,2-3,6H2,1H3,(H,7,8);7H,4-5H2,1-3H3/q;+1
InChIKeyOGRRRARHNPXFJF-UHFFFAOYSA-N
MW253.39 g/mol
LogP-0.16
Rot. Bonds6

About 2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium

2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium (PubChem CID 87095339) has the molecular formula C10H25N2O3S+ and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium
PubChem CID87095339
Molecular FormulaC10H25N2O3S+
Molecular Weight253.39 g/mol
Exact Mass253.16
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium
SMILESCSCCC(N)C(=O)O.C[N+](C)(C)CCO
InChIInChI=1S/C5H11NO2S.C5H14NO/c1-9-3-2-4(6)5(7)8;1-6(2,3)4-5-7/h4H,2-3,6H2,1H3,(H,7,8);7H,4-5H2,1-3H3/q;+1
InChIKeyOGRRRARHNPXFJF-UHFFFAOYSA-N
XLogP-0.16
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
CID 174389151
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
2-amino-3-hydroxypropanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 22104052
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium (CID 87095339) is 2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium is CSCCC(N)C(=O)O.C[N+](C)(C)CCO.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is OGRRRARHNPXFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S.C5H14NO/c1-9-3-2-4(6)5(7)8;1-6(2,3)4-5-7/h4H,2-3,6H2,1H3,(H,7,8);7H,4-5H2,1-3H3/q;+1.
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium?
2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 253.39 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 87095339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).