3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid

C11H20N2O3S — CID 174164461

IUPAC3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)C[C@@H]1CCCN1S)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-7(2)10(11(15)16)12-9(14)6-8-4-3-5-13(8)17/h7-8,10,17H,3-6H2,1-2H3,(H,12,14)(H,15,16)/t8-,10?/m0/s1
InChIKeyRTUVRNMIVVDDOZ-PEHGTWAWSA-N
MW260.36 g/mol
LogP0.91
Rot. Bonds5

About 3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid

3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid (PubChem CID 174164461) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid
PubChem CID174164461
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)C[C@@H]1CCCN1S)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-7(2)10(11(15)16)12-9(14)6-8-4-3-5-13(8)17/h7-8,10,17H,3-6H2,1-2H3,(H,12,14)(H,15,16)/t8-,10?/m0/s1
InChIKeyRTUVRNMIVVDDOZ-PEHGTWAWSA-N
XLogP0.91
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.91
H-Bond Donors ≤ 53
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 3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid (CID 174164461) is 3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid is CC(C)C(NC(=O)C[C@@H]1CCCN1S)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid?
The InChIKey is RTUVRNMIVVDDOZ-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-7(2)10(11(15)16)12-9(14)6-8-4-3-5-13(8)17/h7-8,10,17H,3-6H2,1-2H3,(H,12,14)(H,15,16)/t8-,10?/m0/s1.
What are the key properties of 3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid?
3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid has a molecular weight of 260.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 174164461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).