amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate

C5H11NO3S2 — CID 91401876

IUPACamino 4-hydroxy-3,3-bis(sulfanyl)pentanoate
SMILESCC(O)C(S)(S)CC(=O)ON
InChIInChI=1S/C5H11NO3S2/c1-3(7)5(10,11)2-4(8)9-6/h3,7,10-11H,2,6H2,1H3
InChIKeyTVIVGTLLSDLRGM-UHFFFAOYSA-N
MW197.28 g/mol
LogP-0.27
Rot. Bonds3

About amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate

amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate (PubChem CID 91401876) has the molecular formula C5H11NO3S2 and a molecular weight of 197.28 g/mol. Its IUPAC name is amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate.

Molecular Properties

Compound Nameamino 4-hydroxy-3,3-bis(sulfanyl)pentanoate
PubChem CID91401876
Molecular FormulaC5H11NO3S2
Molecular Weight197.28 g/mol
Exact Mass197.02
IUPAC Nameamino 4-hydroxy-3,3-bis(sulfanyl)pentanoate
SMILESCC(O)C(S)(S)CC(=O)ON
InChIInChI=1S/C5H11NO3S2/c1-3(7)5(10,11)2-4(8)9-6/h3,7,10-11H,2,6H2,1H3
InChIKeyTVIVGTLLSDLRGM-UHFFFAOYSA-N
XLogP-0.27
TPSA72.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

amino 2-(propan-2-ylamino)acetate
CID 118670868
triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium
CID 87670454
amino 5-methylhexanoate
CID 18970778
diamino 2-hydroxybutanedioate;zinc
CID 175141519
amino 6-methylheptanoate
CID 54422100
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
diamino 2,3-dimethylbutanedioate
CID 22892701
calcium;amino 2-hydroxypropanoate;hydride
CID 173433057
ethyl 3-hydroxy-2,2-dimethoxybutanoate
CID 88708132
4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid
CID 91235555
5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate
CID 174541193
bis(3-hydroxy-2,2-dimethylbutyl) carbonate
CID 57220695

Frequently Asked Questions

What is the IUPAC name of amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate?
The IUPAC name of amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate (CID 91401876) is amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate.
What is the SMILES notation for amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate?
The canonical SMILES for amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate is CC(O)C(S)(S)CC(=O)ON.
What is the InChIKey of amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate?
The InChIKey is TVIVGTLLSDLRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S2/c1-3(7)5(10,11)2-4(8)9-6/h3,7,10-11H,2,6H2,1H3.
What are the key properties of amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate?
amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate has a molecular weight of 197.28 g/mol, XLogP of -0.27, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate is sourced from PubChem (CID 91401876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).