2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid

C10H17NO11S — CID 175073613

IUPAC2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid
SMILESNCCS.O=C(O)C(O)C(O)C(=O)OC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C8H10O11.C2H7NS/c9-1(5(12)13)2(10)8(18)19-4(7(16)17)3(11)6(14)15;3-1-2-4/h1-4,9-11H,(H,12,13)(H,14,15)(H,16,17);4H,1-3H2
InChIKeyFEISQIQRRHUWCV-UHFFFAOYSA-N
MW359.31 g/mol
LogP-3.89
Rot. Bonds8

About 2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid

2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid (PubChem CID 175073613) has the molecular formula C10H17NO11S and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid
PubChem CID175073613
Molecular FormulaC10H17NO11S
Molecular Weight359.31 g/mol
Exact Mass359.05
IUPAC Name2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid
SMILESNCCS.O=C(O)C(O)C(O)C(=O)OC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C8H10O11.C2H7NS/c9-1(5(12)13)2(10)8(18)19-4(7(16)17)3(11)6(14)15;3-1-2-4/h1-4,9-11H,(H,12,13)(H,14,15)(H,16,17);4H,1-3H2
InChIKeyFEISQIQRRHUWCV-UHFFFAOYSA-N
XLogP-3.89
TPSA224.91 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.31
LogP ≤ 5-3.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid
CID 171750654
bis((2S,3S)-2,3-dihydroxybutanedioic acid);ethane-1,2-diamine
CID 133126863
(2S,3S)-2,3-dihydroxybutanedioic acid;ethane-1,2-diamine
CID 57365622
2-[(3S)-3-amino-4-(1,2-dicarboxy-2-hydroxyethoxy)-4-oxobutanoyl]oxy-3-hydroxybutanedioic acid
CID 88800242
2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid
CID 87640479
nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)
CID 173448762
(2R,3R)-4-aminooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 89355402
2-(2-hydroxy-3-methylpentanoyl)oxy-3-methylbutanoic acid
CID 57022822
(2R,3R,4R)-3,4,5-trihydroxy-2-[(2S,3R)-2,3,4-trihydroxybutanoyl]oxypentanoic acid
CID 90765048
2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid
CID 174678028
2,3-dihydroxybutanedioic acid;oxaldehydic acid
CID 163565865
4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 91296645

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid?
The IUPAC name of 2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid (CID 175073613) is 2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid?
The canonical SMILES for 2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid is NCCS.O=C(O)C(O)C(O)C(=O)OC(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid?
The InChIKey is FEISQIQRRHUWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O11.C2H7NS/c9-1(5(12)13)2(10)8(18)19-4(7(16)17)3(11)6(14)15;3-1-2-4/h1-4,9-11H,(H,12,13)(H,14,15)(H,16,17);4H,1-3H2.
What are the key properties of 2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid?
2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid has a molecular weight of 359.31 g/mol, XLogP of -3.89, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanethiol;2-(3-carboxy-2,3-dihydroxypropanoyl)oxy-3-hydroxybutanedioic acid is sourced from PubChem (CID 175073613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).