3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate

C6H13NO4S — CID 57042627

IUPAC3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate
SMILESN[C@@H](CS)C(=O)OCCC(O)O
InChIInChI=1S/C6H13NO4S/c7-4(3-12)6(10)11-2-1-5(8)9/h4-5,8-9,12H,1-3,7H2/t4-/m0/s1
InChIKeyYBKANLZLRMFKRQ-BYPYZUCNSA-N
MW195.24 g/mol
LogP-1.51
Rot. Bonds5

About 3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate

3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate (PubChem CID 57042627) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate
PubChem CID57042627
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate
SMILESN[C@@H](CS)C(=O)OCCC(O)O
InChIInChI=1S/C6H13NO4S/c7-4(3-12)6(10)11-2-1-5(8)9/h4-5,8-9,12H,1-3,7H2/t4-/m0/s1
InChIKeyYBKANLZLRMFKRQ-BYPYZUCNSA-N
XLogP-1.51
TPSA92.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-1.51
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[(2R)-2-amino-3-sulfanylpropanoyl]oxyethoxy]ethoxy]ethyl (2R)-2-amino-3-sulfanylpropanoate
CID 102382707
3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 90331954
(2R)-2-amino-3-sulfanylpropaneperoxoic acid
CID 91512911
3,3-dihydroxypropyl hydrogen carbonate
CID 123387402
2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate
CID 107774143
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
(2R)-2-amino-3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropanoic acid
CID 87672799
3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate
CID 174784768
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
CID 174802204
(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate
CID 18977747
bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
CID 57148534
2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate
CID 59287675

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate?
The IUPAC name of 3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate (CID 57042627) is 3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for 3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for 3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate is N[C@@H](CS)C(=O)OCCC(O)O.
What is the InChIKey of 3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate?
The InChIKey is YBKANLZLRMFKRQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H13NO4S/c7-4(3-12)6(10)11-2-1-5(8)9/h4-5,8-9,12H,1-3,7H2/t4-/m0/s1.
What are the key properties of 3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate?
3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate has a molecular weight of 195.24 g/mol, XLogP of -1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 57042627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).