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

C15H17N3O6S — CID 40608042

IUPAC(2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid
SMILESCC(C)(S[C@H]1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O)[C@H](N)C(=O)O
InChIInChI=1S/C15H17N3O6S/c1-15(2,12(16)14(21)22)25-10-7-11(19)17(13(10)20)8-5-3-4-6-9(8)18(23)24/h3-6,10,12H,7,16H2,1-2H3,(H,21,22)/t10-,12+/m0/s1
InChIKeySCDPTTDPWGMGSY-CMPLNLGQSA-N
MW367.38 g/mol
LogP1.15
Rot. Bonds6

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

(2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid (PubChem CID 40608042) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid
PubChem CID40608042
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name(2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid
SMILESCC(C)(S[C@H]1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O)[C@H](N)C(=O)O
InChIInChI=1S/C15H17N3O6S/c1-15(2,12(16)14(21)22)25-10-7-11(19)17(13(10)20)8-5-3-4-6-9(8)18(23)24/h3-6,10,12H,7,16H2,1-2H3,(H,21,22)/t10-,12+/m0/s1
InChIKeySCDPTTDPWGMGSY-CMPLNLGQSA-N
XLogP1.15
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methyl-3-[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid
CID 1153633
3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827049
(3S)-3-amino-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 7336293
[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7336292
(3S)-3-(N-hydroxyanilino)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 7493754
(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione
CID 98552878
(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153625
2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827038
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 2732736
3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7098928
(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 (2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid (CID 40608042) is (2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid is CC(C)(S[C@H]1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid?
The InChIKey is SCDPTTDPWGMGSY-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H17N3O6S/c1-15(2,12(16)14(21)22)25-10-7-11(19)17(13(10)20)8-5-3-4-6-9(8)18(23)24/h3-6,10,12H,7,16H2,1-2H3,(H,21,22)/t10-,12+/m0/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid?
(2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid has a molecular weight of 367.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoic acid is sourced from PubChem (CID 40608042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).