4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid

C10H18N2O3S — CID 5233577

IUPAC4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyMTWJTFBVRDGROD-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.06
Rot. Bonds6

About 4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid

4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid (PubChem CID 5233577) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid
PubChem CID5233577
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyMTWJTFBVRDGROD-UHFFFAOYSA-N
XLogP0.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid (CID 5233577) is 4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid is CSCCC(NC(=O)C1CCCN1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid?
The InChIKey is MTWJTFBVRDGROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid?
4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid has a molecular weight of 246.33 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid is sourced from PubChem (CID 5233577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).