(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid

C13H20N2O6 — CID 70052503

IUPAC(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N1CC(=O)C[C@]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O6/c1-7(14)9(17)15-6-8(16)5-13(15,10(18)19)11(20)21-12(2,3)4/h7H,5-6,14H2,1-4H3,(H,18,19)/t7-,13-/m0/s1
InChIKeyNHJRGIOCGGMZHE-CPFSXVBKSA-N
MW300.31 g/mol
LogP-0.70
Rot. Bonds3

About (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid (PubChem CID 70052503) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid
PubChem CID70052503
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N1CC(=O)C[C@]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O6/c1-7(14)9(17)15-6-8(16)5-13(15,10(18)19)11(20)21-12(2,3)4/h7H,5-6,14H2,1-4H3,(H,18,19)/t7-,13-/m0/s1
InChIKeyNHJRGIOCGGMZHE-CPFSXVBKSA-N
XLogP-0.70
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate
CID 70072161
tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
CID 86605055
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperidine-2-carboxylic acid
CID 66775083
4-(2-aminopropanoyl)piperazine-2,6-dione
CID 66084211
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
CID 71432923
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
CID 97170784
(2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 68992884
1-[(2S)-2-aminopropanoyl]piperidin-3-one
CID 66564387
(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid
CID 71305758

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid (CID 70052503) is (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid is C[C@H](N)C(=O)N1CC(=O)C[C@]1(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid?
The InChIKey is NHJRGIOCGGMZHE-CPFSXVBKSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-7(14)9(17)15-6-8(16)5-13(15,10(18)19)11(20)21-12(2,3)4/h7H,5-6,14H2,1-4H3,(H,18,19)/t7-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70052503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).