nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)

C50H151N19O15S19 — CID 173448762

IUPACnonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)
SMILESNCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/3C4H6O5.19C2H7NS/c3*5-2(4(8)9)1-3(6)7;19*3-1-2-4/h3*2,5H,1H2,(H,6,7)(H,8,9);19*4H,1-3H2
InChIKeyYHKXNXPXTADFQH-UHFFFAOYSA-N
MW1868.15 g/mol
LogP-5.66
Rot. Bonds28

About nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)

nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid) (PubChem CID 173448762) has the molecular formula C50H151N19O15S19 and a molecular weight of 1868.15 g/mol. Its IUPAC name is nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid).

Molecular Properties

Compound Namenonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)
PubChem CID173448762
Molecular FormulaC50H151N19O15S19
Molecular Weight1868.15 g/mol
Exact Mass1865.63
IUPAC Namenonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)
SMILESNCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/3C4H6O5.19C2H7NS/c3*5-2(4(8)9)1-3(6)7;19*3-1-2-4/h3*2,5H,1H2,(H,6,7)(H,8,9);19*4H,1-3H2
InChIKeyYHKXNXPXTADFQH-UHFFFAOYSA-N
XLogP-5.66
TPSA778.87 Ų
H-Bond Donors47
H-Bond Acceptors47
Rotatable Bonds28
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001868.15
LogP ≤ 5-5.66
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacetic acid;2-hydroxybutanedioic acid
CID 87750134
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
cobalt;2-hydroxybutanedioic acid
CID 87544145
2-hydroxybutanedioic acid;iron
CID 174146167
2-hydroxybutanedioic acid;hydrate;hydrochloride
CID 172717640
azane;bismuthane;2-hydroxybutanedioic acid
CID 173447177
ethanethioic S-acid;2-hydroxybutanedioic acid
CID 174988031
boric acid;bis(2-hydroxybutanedioic acid)
CID 175869930
2-aminobutanedioic acid;2-hydroxybutanedioic acid
CID 87166699
acetic acid;copper;2-hydroxybutanedioic acid
CID 175107089
3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid)
CID 11540651
3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid
CID 174839836

Frequently Asked Questions

What is the IUPAC name of nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)?
The IUPAC name of nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid) (CID 173448762) is nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid).
What is the SMILES notation for nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)?
The canonical SMILES for nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid) is NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.NCCS.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.
What is the InChIKey of nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)?
The InChIKey is YHKXNXPXTADFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H6O5.19C2H7NS/c3*5-2(4(8)9)1-3(6)7;19*3-1-2-4/h3*2,5H,1H2,(H,6,7)(H,8,9);19*4H,1-3H2.
What are the key properties of nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)?
nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid) has a molecular weight of 1868.15 g/mol, XLogP of -5.66, 28 rotatable bonds, 47 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid) is sourced from PubChem (CID 173448762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).