(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C15H15ClN2O5S — CID 27405054

IUPAC(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@H](CS[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)C(=O)O
InChIInChI=1S/C15H15ClN2O5S/c1-8(19)17-11(15(22)23)7-24-12-6-13(20)18(14(12)21)10-4-2-3-9(16)5-10/h2-5,11-12H,6-7H2,1H3,(H,17,19)(H,22,23)/t11-,12+/m1/s1
InChIKeyQZXBDPLUBSEOKX-NEPJUHHUSA-N
MW370.81 g/mol
LogP1.29
Rot. Bonds6

About (2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 27405054) has the molecular formula C15H15ClN2O5S and a molecular weight of 370.81 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID27405054
Molecular FormulaC15H15ClN2O5S
Molecular Weight370.81 g/mol
Exact Mass370.04
IUPAC Name(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@H](CS[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)C(=O)O
InChIInChI=1S/C15H15ClN2O5S/c1-8(19)17-11(15(22)23)7-24-12-6-13(20)18(14(12)21)10-4-2-3-9(16)5-10/h2-5,11-12H,6-7H2,1H3,(H,17,19)(H,22,23)/t11-,12+/m1/s1
InChIKeyQZXBDPLUBSEOKX-NEPJUHHUSA-N
XLogP1.29
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 51.29
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

(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 51568653
(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-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 776640
ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 1239115
(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404774
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66113773
(2S)-2-acetamido-3-[(3S)-1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 98187269
2-acetamido-3-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43843972
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 27405054) is (2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CC(=O)N[C@H](CS[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is QZXBDPLUBSEOKX-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H15ClN2O5S/c1-8(19)17-11(15(22)23)7-24-12-6-13(20)18(14(12)21)10-4-2-3-9(16)5-10/h2-5,11-12H,6-7H2,1H3,(H,17,19)(H,22,23)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 370.81 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 27405054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).