(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C15H14Cl2N2O5S — CID 51568653

IUPAC(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)C(=O)O
InChIInChI=1S/C15H14Cl2N2O5S/c1-7(20)18-11(15(23)24)6-25-12-5-13(21)19(14(12)22)8-2-3-9(16)10(17)4-8/h2-4,11-12H,5-6H2,1H3,(H,18,20)(H,23,24)/t11-,12+/m0/s1
InChIKeyPHLKUYMHOWGHRU-NWDGAFQWSA-N
MW405.26 g/mol
LogP1.95
Rot. Bonds6

About (2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 51568653) has the molecular formula C15H14Cl2N2O5S and a molecular weight of 405.26 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID51568653
Molecular FormulaC15H14Cl2N2O5S
Molecular Weight405.26 g/mol
Exact Mass404.00
IUPAC Name(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)C(=O)O
InChIInChI=1S/C15H14Cl2N2O5S/c1-7(20)18-11(15(23)24)6-25-12-5-13(21)19(14(12)22)8-2-3-9(16)10(17)4-8/h2-4,11-12H,5-6H2,1H3,(H,18,20)(H,23,24)/t11-,12+/m0/s1
InChIKeyPHLKUYMHOWGHRU-NWDGAFQWSA-N
XLogP1.95
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27405054
(2S)-2-acetamido-3-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404742
(2R)-2-acetamido-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404725
5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860581
2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 6956893
(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404774
2-acetamido-3-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43843972
(2S)-2-acetamido-3-[(3S)-1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 98187269
N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1116625
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66113773
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1118615
2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 2854747

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 51568653) is (2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CC(=O)N[C@@H](CS[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is PHLKUYMHOWGHRU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H14Cl2N2O5S/c1-7(20)18-11(15(23)24)6-25-12-5-13(21)19(14(12)22)8-2-3-9(16)10(17)4-8/h2-4,11-12H,5-6H2,1H3,(H,18,20)(H,23,24)/t11-,12+/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 405.26 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 51568653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).