CID 87090924

C6H12N2NaO4S2 — CID 87090924

IUPAC—
SMILESNC(CSSCC(N)C(=O)O)C(=O)O.[Na]
InChIInChI=1S/C6H12N2O4S2.Na/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);
InChIKeyBDZKNNGXQCRJAZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP-1.19
Rot. Bonds7

About CID 87090924

CID 87090924 (PubChem CID 87090924) has the molecular formula C6H12N2NaO4S2 and a molecular weight of 263.30 g/mol.

Molecular Properties

Compound NameCID 87090924
PubChem CID87090924
Molecular FormulaC6H12N2NaO4S2
Molecular Weight263.30 g/mol
Exact Mass263.01
IUPAC Name—
SMILESNC(CSSCC(N)C(=O)O)C(=O)O.[Na]
InChIInChI=1S/C6H12N2O4S2.Na/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);
InChIKeyBDZKNNGXQCRJAZ-UHFFFAOYSA-N
XLogP-1.19
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
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
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
(2R)-2-amino-3-[[(2S)-2-amino-3-chloro-3-oxopropyl]disulfanyl]propanoic acid
CID 142758437
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide)
CID 87270826
(2R)-2-amino-3-(trisulfanyl)propanoic acid
CID 137350062
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol
CID 87643677
2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid
CID 165172984

Frequently Asked Questions

What is the IUPAC name of CID 87090924?
The IUPAC name of CID 87090924 (CID 87090924) is not available.
What is the SMILES notation for CID 87090924?
The canonical SMILES for CID 87090924 is NC(CSSCC(N)C(=O)O)C(=O)O.[Na].
What is the InChIKey of CID 87090924?
The InChIKey is BDZKNNGXQCRJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4S2.Na/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);.
What are the key properties of CID 87090924?
CID 87090924 has a molecular weight of 263.30 g/mol, XLogP of -1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87090924 is sourced from PubChem (CID 87090924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).