2-aminopentanedioic acid;carbamodithioic acid

C6H12N2O4S2 — CID 174888864

IUPAC2-aminopentanedioic acid;carbamodithioic acid
SMILESNC(=S)S.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.CH3NS2/c6-3(5(9)10)1-2-4(7)8;2-1(3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);(H3,2,3,4)
InChIKeyXQDKHPMDQTUINW-UHFFFAOYSA-N
MW240.31 g/mol
LogP-0.58
Rot. Bonds4

About 2-aminopentanedioic acid;carbamodithioic acid

2-aminopentanedioic acid;carbamodithioic acid (PubChem CID 174888864) has the molecular formula C6H12N2O4S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-aminopentanedioic acid;carbamodithioic acid.

Molecular Properties

Compound Name2-aminopentanedioic acid;carbamodithioic acid
PubChem CID174888864
Molecular FormulaC6H12N2O4S2
Molecular Weight240.31 g/mol
Exact Mass240.02
IUPAC Name2-aminopentanedioic acid;carbamodithioic acid
SMILESNC(=S)S.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.CH3NS2/c6-3(5(9)10)1-2-4(7)8;2-1(3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);(H3,2,3,4)
InChIKeyXQDKHPMDQTUINW-UHFFFAOYSA-N
XLogP-0.58
TPSA126.64 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopentanedioic acid;thiourea
CID 87523722
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
bis(2-aminopentanedioic acid);2,5-diamino-5-oxopentanoic acid
CID 134265308
(2S)-2-aminopentanedioic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 22791125

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;carbamodithioic acid?
The IUPAC name of 2-aminopentanedioic acid;carbamodithioic acid (CID 174888864) is 2-aminopentanedioic acid;carbamodithioic acid.
What is the SMILES notation for 2-aminopentanedioic acid;carbamodithioic acid?
The canonical SMILES for 2-aminopentanedioic acid;carbamodithioic acid is NC(=S)S.NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;carbamodithioic acid?
The InChIKey is XQDKHPMDQTUINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4.CH3NS2/c6-3(5(9)10)1-2-4(7)8;2-1(3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);(H3,2,3,4).
What are the key properties of 2-aminopentanedioic acid;carbamodithioic acid?
2-aminopentanedioic acid;carbamodithioic acid has a molecular weight of 240.31 g/mol, XLogP of -0.58, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;carbamodithioic acid is sourced from PubChem (CID 174888864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).