2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid

C11H18N4O3S3 — CID 60919761

IUPAC2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid
SMILESCCCSc1nsc(NC(=O)CSCCC(N)C(=O)O)n1
InChIInChI=1S/C11H18N4O3S3/c1-2-4-20-11-14-10(21-15-11)13-8(16)6-19-5-3-7(12)9(17)18/h7H,2-6,12H2,1H3,(H,17,18)(H,13,14,15,16)
InChIKeyVNFOLAFRZRZFNK-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.51
Rot. Bonds10

About 2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid

2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid (PubChem CID 60919761) has the molecular formula C11H18N4O3S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid
PubChem CID60919761
Molecular FormulaC11H18N4O3S3
Molecular Weight350.49 g/mol
Exact Mass350.05
IUPAC Name2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid
SMILESCCCSc1nsc(NC(=O)CSCCC(N)C(=O)O)n1
InChIInChI=1S/C11H18N4O3S3/c1-2-4-20-11-14-10(21-15-11)13-8(16)6-19-5-3-7(12)9(17)18/h7H,2-6,12H2,1H3,(H,17,18)(H,13,14,15,16)
InChIKeyVNFOLAFRZRZFNK-UHFFFAOYSA-N
XLogP1.51
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid (CID 60919761) is 2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid is CCCSc1nsc(NC(=O)CSCCC(N)C(=O)O)n1.
What is the InChIKey of 2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid?
The InChIKey is VNFOLAFRZRZFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S3/c1-2-4-20-11-14-10(21-15-11)13-8(16)6-19-5-3-7(12)9(17)18/h7H,2-6,12H2,1H3,(H,17,18)(H,13,14,15,16).
What are the key properties of 2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid?
2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid has a molecular weight of 350.49 g/mol, XLogP of 1.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60919761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).