(2S)-2-(dithiocarboxyamino)butanedioic acid

C5H7NO4S2 — CID 3033625

IUPAC(2S)-2-(dithiocarboxyamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=S)S)C(=O)O
InChIInChI=1S/C5H7NO4S2/c7-3(8)1-2(4(9)10)6-5(11)12/h2H,1H2,(H,7,8)(H,9,10)(H2,6,11,12)/t2-/m0/s1
InChIKeyCTAOXWJZZKARRP-REOHCLBHSA-N
MW209.25 g/mol
LogP-0.28
Rot. Bonds4

About (2S)-2-(dithiocarboxyamino)butanedioic acid

(2S)-2-(dithiocarboxyamino)butanedioic acid (PubChem CID 3033625) has the molecular formula C5H7NO4S2 and a molecular weight of 209.25 g/mol. Its IUPAC name is (2S)-2-(dithiocarboxyamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(dithiocarboxyamino)butanedioic acid
PubChem CID3033625
Molecular FormulaC5H7NO4S2
Molecular Weight209.25 g/mol
Exact Mass208.98
IUPAC Name(2S)-2-(dithiocarboxyamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=S)S)C(=O)O
InChIInChI=1S/C5H7NO4S2/c7-3(8)1-2(4(9)10)6-5(11)12/h2H,1H2,(H,7,8)(H,9,10)(H2,6,11,12)/t2-/m0/s1
InChIKeyCTAOXWJZZKARRP-REOHCLBHSA-N
XLogP-0.28
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

zinc 2-(dithiocarboxyamino)pentanedioic acid
CID 54603841
2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid
CID 71572902
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
(2S)-2-[(2-phosphanylacetyl)amino]butanedioic acid
CID 57011297
(2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane
CID 174452420
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716
2-(oxomethylamino)butanedioic acid
CID 147473019
ethene;2-(methylamino)butanedioic acid
CID 174781740
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 145454690
(2S)-2-(but-2-ynoylamino)butanedioic acid
CID 107986892
2-(butanoylamino)butanedioic acid;zinc
CID 174973870

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dithiocarboxyamino)butanedioic acid?
The IUPAC name of (2S)-2-(dithiocarboxyamino)butanedioic acid (CID 3033625) is (2S)-2-(dithiocarboxyamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(dithiocarboxyamino)butanedioic acid?
The canonical SMILES for (2S)-2-(dithiocarboxyamino)butanedioic acid is O=C(O)C[C@H](NC(=S)S)C(=O)O.
What is the InChIKey of (2S)-2-(dithiocarboxyamino)butanedioic acid?
The InChIKey is CTAOXWJZZKARRP-REOHCLBHSA-N. The full InChI is InChI=1S/C5H7NO4S2/c7-3(8)1-2(4(9)10)6-5(11)12/h2H,1H2,(H,7,8)(H,9,10)(H2,6,11,12)/t2-/m0/s1.
What are the key properties of (2S)-2-(dithiocarboxyamino)butanedioic acid?
(2S)-2-(dithiocarboxyamino)butanedioic acid has a molecular weight of 209.25 g/mol, XLogP of -0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dithiocarboxyamino)butanedioic acid is sourced from PubChem (CID 3033625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).