2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid

C14H23NO5S — CID 54552105

IUPAC2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid
SMILESCC(CSC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23NO5S/c1-9(11(16)17)8-21-12(18)10-6-5-7-15(10)13(19)20-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyZKPODUNHKPJGGJ-AXDSSHIGSA-N
MW317.41 g/mol
LogP2.37
Rot. Bonds4

About 2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid

2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid (PubChem CID 54552105) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid
PubChem CID54552105
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid
SMILESCC(CSC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23NO5S/c1-9(11(16)17)8-21-12(18)10-6-5-7-15(10)13(19)20-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyZKPODUNHKPJGGJ-AXDSSHIGSA-N
XLogP2.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid (CID 54552105) is 2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid is CC(CSC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid?
The InChIKey is ZKPODUNHKPJGGJ-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-9(11(16)17)8-21-12(18)10-6-5-7-15(10)13(19)20-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,16,17)/t9?,10-/m0/s1.
What are the key properties of 2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid?
2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid has a molecular weight of 317.41 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid is sourced from PubChem (CID 54552105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).