(2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid

C19H20N2O4S — CID 1153633

IUPAC(2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid
SMILESCC(C)(S[C@H]1CC(=O)N(c2cccc3ccccc23)C1=O)[C@@H](N)C(=O)O
InChIInChI=1S/C19H20N2O4S/c1-19(2,16(20)18(24)25)26-14-10-15(22)21(17(14)23)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14,16H,10,20H2,1-2H3,(H,24,25)/t14-,16-/m0/s1
InChIKeyNSWWTVWUNAQUQG-HOCLYGCPSA-N
MW372.45 g/mol
LogP2.40
Rot. Bonds5

About (2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid

(2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid (PubChem CID 1153633) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid
PubChem CID1153633
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid
SMILESCC(C)(S[C@H]1CC(=O)N(c2cccc3ccccc23)C1=O)[C@@H](N)C(=O)O
InChIInChI=1S/C19H20N2O4S/c1-19(2,16(20)18(24)25)26-14-10-15(22)21(17(14)23)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14,16H,10,20H2,1-2H3,(H,24,25)/t14-,16-/m0/s1
InChIKeyNSWWTVWUNAQUQG-HOCLYGCPSA-N
XLogP2.40
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid
CID 40608042
(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153625
(3R)-3-anilino-1-naphthalen-1-ylpyrrolidine-2,5-dione
CID 98524929
2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827038
(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-naphthalen-1-ylpyrrolidine-2,5-dione
CID 1160949
3-(methoxyamino)-1-naphthalen-1-ylpyrrolidine-2,5-dione
CID 139710361
(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-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404804
2-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 27404765
3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43843952
3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 92523012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid (CID 1153633) is (2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid is CC(C)(S[C@H]1CC(=O)N(c2cccc3ccccc23)C1=O)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid?
The InChIKey is NSWWTVWUNAQUQG-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-19(2,16(20)18(24)25)26-14-10-15(22)21(17(14)23)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14,16H,10,20H2,1-2H3,(H,24,25)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid?
(2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid has a molecular weight of 372.45 g/mol, XLogP of 2.40, 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-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid is sourced from PubChem (CID 1153633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).