(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate

C7H14N2O4S — CID 25243997

IUPAC(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
SMILES[NH3+][C@@H](CCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKeyILRYLPWNYFXEMH-WHFBIAKZSA-N
MW222.27 g/mol
LogP-5.17
Rot. Bonds7

About (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate

(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate (PubChem CID 25243997) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
PubChem CID25243997
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
SMILES[NH3+][C@@H](CCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKeyILRYLPWNYFXEMH-WHFBIAKZSA-N
XLogP-5.17
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-5.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate with MolForge

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Related Compounds

(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate
CID 6992103
2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
CID 24798687
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
(2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate
CID 6993376
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
2,6-bis(azaniumyl)hexanoate
CID 5242389
(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride
CID 139063890
(2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate
CID 7019593
2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate
CID 74551796
(2S)-2-azaniumyl-4-methylsulfonylbutanoate
CID 6994316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate?
The IUPAC name of (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate (CID 25243997) is (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate is [NH3+][C@@H](CCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate?
The InChIKey is ILRYLPWNYFXEMH-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate?
(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate has a molecular weight of 222.27 g/mol, XLogP of -5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate is sourced from PubChem (CID 25243997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).