(2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid

C11H17N3O3S — CID 28788980

IUPAC(2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-18-8-4-9(11(16)17)13-10(15)3-7-14-6-2-5-12-14/h2,5-6,9H,3-4,7-8H2,1H3,(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyKORVXIXLYLGQTM-SECBINFHSA-N
MW271.34 g/mol
LogP0.60
Rot. Bonds8

About (2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid (PubChem CID 28788980) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
PubChem CID28788980
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name(2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-18-8-4-9(11(16)17)13-10(15)3-7-14-6-2-5-12-14/h2,5-6,9H,3-4,7-8H2,1H3,(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyKORVXIXLYLGQTM-SECBINFHSA-N
XLogP0.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid (CID 28788980) is (2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid is CSCC[C@@H](NC(=O)CCn1cccn1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The InChIKey is KORVXIXLYLGQTM-SECBINFHSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-18-8-4-9(11(16)17)13-10(15)3-7-14-6-2-5-12-14/h2,5-6,9H,3-4,7-8H2,1H3,(H,13,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 28788980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).