(2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C13H20N2O7 — CID 22837234

IUPAC(2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C13H20N2O7/c1-6(16)9(15-12(20)22-13(2,3)4)11(19)21-7-5-8(17)14-10(7)18/h6-7,9,16H,5H2,1-4H3,(H,15,20)(H,14,17,18)/t6-,7?,9+/m1/s1
InChIKeyQFAIAZFIAATPSU-YUTBPMSOSA-N
MW316.31 g/mol
LogP-0.78
Rot. Bonds4

About (2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 22837234) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID22837234
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name(2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C13H20N2O7/c1-6(16)9(15-12(20)22-13(2,3)4)11(19)21-7-5-8(17)14-10(7)18/h6-7,9,16H,5H2,1-4H3,(H,15,20)(H,14,17,18)/t6-,7?,9+/m1/s1
InChIKeyQFAIAZFIAATPSU-YUTBPMSOSA-N
XLogP-0.78
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124925604
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
CID 130405478
(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 95048875
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87920058
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
(2,5-dioxopyrrolidin-3-yl) 2-(4-fluorophenyl)propanoate
CID 19102955
tert-butyl N-[(1S)-1-cyclopentyl-2-[(3R)-2,5-dioxopyrrolidin-3-yl]-2-oxoethyl]carbamate
CID 142867245
tert-butyl N-[(2S,3R)-3-hydroxy-1-oxo-1-pyrrolidin-2-ylbutan-2-yl]carbamate
CID 174380808
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 22837234) is (2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CC(=O)NC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is QFAIAZFIAATPSU-YUTBPMSOSA-N. The full InChI is InChI=1S/C13H20N2O7/c1-6(16)9(15-12(20)22-13(2,3)4)11(19)21-7-5-8(17)14-10(7)18/h6-7,9,16H,5H2,1-4H3,(H,15,20)(H,14,17,18)/t6-,7?,9+/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 316.31 g/mol, XLogP of -0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 22837234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).