S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate

C7H17N3O2S3 — CID 168970474

IUPACS-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate
SMILESNCCSSCC(N)C(=O)SC(O)CN
InChIInChI=1S/C7H17N3O2S3/c8-1-2-13-14-4-5(10)7(12)15-6(11)3-9/h5-6,11H,1-4,8-10H2
InChIKeyFRTSFTKRSGACSE-UHFFFAOYSA-N
MW271.43 g/mol
LogP-0.81
Rot. Bonds8

About S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate

S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate (PubChem CID 168970474) has the molecular formula C7H17N3O2S3 and a molecular weight of 271.43 g/mol. Its IUPAC name is S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate.

Molecular Properties

Compound NameS-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate
PubChem CID168970474
Molecular FormulaC7H17N3O2S3
Molecular Weight271.43 g/mol
Exact Mass271.05
IUPAC NameS-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate
SMILESNCCSSCC(N)C(=O)SC(O)CN
InChIInChI=1S/C7H17N3O2S3/c8-1-2-13-14-4-5(10)7(12)15-6(11)3-9/h5-6,11H,1-4,8-10H2
InChIKeyFRTSFTKRSGACSE-UHFFFAOYSA-N
XLogP-0.81
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(2-amino-2-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate
CID 168970470
S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride
CID 174053552
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
2-(2-aminoethyldisulfanyl)ethanamine
CID 2915
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoate
CID 6857709
2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride
CID 174809440

Frequently Asked Questions

What is the IUPAC name of S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate?
The IUPAC name of S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate (CID 168970474) is S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate.
What is the SMILES notation for S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate?
The canonical SMILES for S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate is NCCSSCC(N)C(=O)SC(O)CN.
What is the InChIKey of S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate?
The InChIKey is FRTSFTKRSGACSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O2S3/c8-1-2-13-14-4-5(10)7(12)15-6(11)3-9/h5-6,11H,1-4,8-10H2.
What are the key properties of S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate?
S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate has a molecular weight of 271.43 g/mol, XLogP of -0.81, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate is sourced from PubChem (CID 168970474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).