L-Cystathionine

C7H14N2O4S — CID 439258

IUPAC(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid
SMILESC(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
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
MW222.26 g/mol
LogP-6.00
Rot. Bonds7

About L-Cystathionine

L-Cystathionine (PubChem CID 439258) has the molecular formula C7H14N2O4S and a molecular weight of 222.26 g/mol. Its IUPAC name is (2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid.

Molecular Properties

Compound NameL-Cystathionine
PubChem CID439258
Molecular FormulaC7H14N2O4S
Molecular Weight222.26 g/mol
Exact Mass222.07
IUPAC Name(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid
SMILESC(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
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-6.00
TPSA152.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms14
Complexity212

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-6.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(-)-Cystine
CID 67678
L-Methionine
CID 6137
L-Homocysteine
CID 91552
L-Ethionine
CID 25674
Carbocysteine
CID 193653
(+-)-Methionine
CID 876
D-Methionine
CID 84815
2-Azaniumyl-3-((2-Azaniumyl-2-Carboxylatoethyl)Disulfanyl)Propanoate
CID 595
Methionine Sulfoximine
CID 89034
S-(Carboxymethyl)cysteine
CID 1080
Methionine Sulfoxide
CID 158980
Vitamin U
CID 16217806

Frequently Asked Questions

What is the IUPAC name of L-Cystathionine?
The IUPAC name of L-Cystathionine (CID 439258) is (2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid.
What is the SMILES notation for L-Cystathionine?
The canonical SMILES for L-Cystathionine is C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N.
What is the InChIKey of L-Cystathionine?
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 L-Cystathionine?
L-Cystathionine has a molecular weight of 222.26 g/mol, XLogP of -6.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for L-Cystathionine is sourced from PubChem (CID 439258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).