2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid

C7H14N2O4S — CID 834

IUPAC2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid
SMILESNC(CCSCC(N)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)
InChIKeyILRYLPWNYFXEMH-UHFFFAOYSA-N
MW222.27 g/mol
LogP-1.07
Rot. Bonds7

About 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid

2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid (PubChem CID 834) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid
PubChem CID834
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid
SMILESNC(CCSCC(N)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)
InChIKeyILRYLPWNYFXEMH-UHFFFAOYSA-N
XLogP-1.07
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid (CID 834) is 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid is NC(CCSCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid?
The InChIKey is ILRYLPWNYFXEMH-UHFFFAOYSA-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).
What are the key properties of 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid?
2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid has a molecular weight of 222.27 g/mol, XLogP of -1.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid is sourced from PubChem (CID 834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).