2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid

C13H24N2O3S — CID 12801695

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
SMILESCCN1CCCC1CN(CC(=O)O)C(=O)C(C)CS
InChIInChI=1S/C13H24N2O3S/c1-3-14-6-4-5-11(14)7-15(8-12(16)17)13(18)10(2)9-19/h10-11,19H,3-9H2,1-2H3,(H,16,17)
InChIKeyMBUNQOGWMVDDDM-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.95
Rot. Bonds7

About 2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid

2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid (PubChem CID 12801695) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
PubChem CID12801695
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
SMILESCCN1CCCC1CN(CC(=O)O)C(=O)C(C)CS
InChIInChI=1S/C13H24N2O3S/c1-3-14-6-4-5-11(14)7-15(8-12(16)17)13(18)10(2)9-19/h10-11,19H,3-9H2,1-2H3,(H,16,17)
InChIKeyMBUNQOGWMVDDDM-UHFFFAOYSA-N
XLogP0.95
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid (CID 12801695) is 2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid is CCN1CCCC1CN(CC(=O)O)C(=O)C(C)CS.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
The InChIKey is MBUNQOGWMVDDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-14-6-4-5-11(14)7-15(8-12(16)17)13(18)10(2)9-19/h10-11,19H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid has a molecular weight of 288.41 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid is sourced from PubChem (CID 12801695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).