(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid

C13H22N2O5 — CID 82841692

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-10(16)7-9(12(18)19)15-11(17)8-5-4-6-14-8/h8-9,14H,4-7H2,1-3H3,(H,15,17)(H,18,19)/t8?,9-/m0/s1
InChIKeyNVUDYVCNLXOBGE-GKAPJAKFSA-N
MW286.33 g/mol
LogP0.04
Rot. Bonds5

About (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid

(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid (PubChem CID 82841692) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid
PubChem CID82841692
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-10(16)7-9(12(18)19)15-11(17)8-5-4-6-14-8/h8-9,14H,4-7H2,1-3H3,(H,15,17)(H,18,19)/t8?,9-/m0/s1
InChIKeyNVUDYVCNLXOBGE-GKAPJAKFSA-N
XLogP0.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid with MolForge

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Related Compounds

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 112737475
(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82840627
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
(2R)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 103870279
2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223477
(2R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 80751621
(2R)-5-methoxy-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 103870572
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid
CID 82841057
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223690
2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18223497
(3S)-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 143102734
4-hydroxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 104901043

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid (CID 82841692) is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCCN1)C(=O)O.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid?
The InChIKey is NVUDYVCNLXOBGE-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-13(2,3)20-10(16)7-9(12(18)19)15-11(17)8-5-4-6-14-8/h8-9,14H,4-7H2,1-3H3,(H,15,17)(H,18,19)/t8?,9-/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid?
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid has a molecular weight of 286.33 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid is sourced from PubChem (CID 82841692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).