(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid

C8H14N2O6S — CID 54314797

IUPAC(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid
SMILESO=C(O)CC[C@H](NN[C@@H](CS)C(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O6S/c11-6(12)2-1-4(7(13)14)9-10-5(3-17)8(15)16/h4-5,9-10,17H,1-3H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1
InChIKeySNKRAKAHUWNESU-WHFBIAKZSA-N
MW266.27 g/mol
LogP-1.22
Rot. Bonds9

About (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid

(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid (PubChem CID 54314797) has the molecular formula C8H14N2O6S and a molecular weight of 266.27 g/mol. Its IUPAC name is (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid
PubChem CID54314797
Molecular FormulaC8H14N2O6S
Molecular Weight266.27 g/mol
Exact Mass266.06
IUPAC Name(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid
SMILESO=C(O)CC[C@H](NN[C@@H](CS)C(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O6S/c11-6(12)2-1-4(7(13)14)9-10-5(3-17)8(15)16/h4-5,9-10,17H,1-3H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1
InChIKeySNKRAKAHUWNESU-WHFBIAKZSA-N
XLogP-1.22
TPSA135.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.27
LogP ≤ 5-1.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid
CID 175742522
(2S)-2-[2-(carboxymethyl)hydrazinyl]pentanedioic acid
CID 54566164
(2S)-2-(bromoamino)pentanedioic acid
CID 54027690
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18247787
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 145453573
4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18220986
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264538
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18486817
azane;2-(carboxymethylamino)pentanedioic acid;iron
CID 174849848
(2R)-2-acetamidopentanedioic acid
CID 161394708
zinc 2-(dithiocarboxyamino)pentanedioic acid
CID 54603841
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22653720

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid?
The IUPAC name of (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid (CID 54314797) is (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid?
The canonical SMILES for (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid is O=C(O)CC[C@H](NN[C@@H](CS)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid?
The InChIKey is SNKRAKAHUWNESU-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H14N2O6S/c11-6(12)2-1-4(7(13)14)9-10-5(3-17)8(15)16/h4-5,9-10,17H,1-3H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid?
(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid has a molecular weight of 266.27 g/mol, XLogP of -1.22, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid is sourced from PubChem (CID 54314797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).