3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid

C15H16N2O6S — CID 92523012

IUPAC3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)C[C@H](SC[C@H](N)C(=O)O)C1=O
InChIInChI=1S/C15H16N2O6S/c1-7-2-3-8(14(20)21)4-10(7)17-12(18)5-11(13(17)19)24-6-9(16)15(22)23/h2-4,9,11H,5-6,16H2,1H3,(H,20,21)(H,22,23)/t9-,11-/m0/s1
InChIKeyNXIDAJAGJUBSJQ-ONGXEEELSA-N
MW352.37 g/mol
LogP0.47
Rot. Bonds6

About 3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid

3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid (PubChem CID 92523012) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
PubChem CID92523012
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)C[C@H](SC[C@H](N)C(=O)O)C1=O
InChIInChI=1S/C15H16N2O6S/c1-7-2-3-8(14(20)21)4-10(7)17-12(18)5-11(13(17)19)24-6-9(16)15(22)23/h2-4,9,11H,5-6,16H2,1H3,(H,20,21)(H,22,23)/t9-,11-/m0/s1
InChIKeyNXIDAJAGJUBSJQ-ONGXEEELSA-N
XLogP0.47
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43843952
(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404804
(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
(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153625
2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43860508
2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 4528077
2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride
CID 126467892
ethyl 4-[(3S)-3-[(2S)-2-amino-3-ethoxy-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1300086
(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404774
(2S)-2-acetamido-3-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404742
methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride
CID 17385752

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid (CID 92523012) is 3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1C(=O)C[C@H](SC[C@H](N)C(=O)O)C1=O.
What is the InChIKey of 3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The InChIKey is NXIDAJAGJUBSJQ-ONGXEEELSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-7-2-3-8(14(20)21)4-10(7)17-12(18)5-11(13(17)19)24-6-9(16)15(22)23/h2-4,9,11H,5-6,16H2,1H3,(H,20,21)(H,22,23)/t9-,11-/m0/s1.
What are the key properties of 3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid has a molecular weight of 352.37 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 92523012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).