(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C15H18N2O4S — CID 27404804

IUPAC(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCc1cccc(C)c1N1C(=O)C[C@@H](SC[C@@H](N)C(=O)O)C1=O
InChIInChI=1S/C15H18N2O4S/c1-8-4-3-5-9(2)13(8)17-12(18)6-11(14(17)19)22-7-10(16)15(20)21/h3-5,10-11H,6-7,16H2,1-2H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyDHDHSPBGJVJFAN-GHMZBOCLSA-N
MW322.39 g/mol
LogP1.08
Rot. Bonds5

About (2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 27404804) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID27404804
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCc1cccc(C)c1N1C(=O)C[C@@H](SC[C@@H](N)C(=O)O)C1=O
InChIInChI=1S/C15H18N2O4S/c1-8-4-3-5-9(2)13(8)17-12(18)6-11(14(17)19)22-7-10(16)15(20)21/h3-5,10-11H,6-7,16H2,1-2H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyDHDHSPBGJVJFAN-GHMZBOCLSA-N
XLogP1.08
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 27404804) is (2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is Cc1cccc(C)c1N1C(=O)C[C@@H](SC[C@@H](N)C(=O)O)C1=O.
What is the InChIKey of (2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is DHDHSPBGJVJFAN-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-8-4-3-5-9(2)13(8)17-12(18)6-11(14(17)19)22-7-10(16)15(20)21/h3-5,10-11H,6-7,16H2,1-2H3,(H,20,21)/t10-,11-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 322.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 27404804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).