(2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate

C17H27N3O7 — CID 58193272

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H27N3O7/c1-10(2)14(19-16(25)26-17(3,4)5)15(24)18-9-8-13(23)27-20-11(21)6-7-12(20)22/h10,14H,6-9H2,1-5H3,(H,18,24)(H,19,25)/t14-/m0/s1
InChIKeyCCMHNFLARZEAFM-AWEZNQCLSA-N
MW385.42 g/mol
LogP0.65
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate (PubChem CID 58193272) has the molecular formula C17H27N3O7 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
PubChem CID58193272
Molecular FormulaC17H27N3O7
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H27N3O7/c1-10(2)14(19-16(25)26-17(3,4)5)15(24)18-9-8-13(23)27-20-11(21)6-7-12(20)22/h10,14H,6-9H2,1-5H3,(H,18,24)(H,19,25)/t14-/m0/s1
InChIKeyCCMHNFLARZEAFM-AWEZNQCLSA-N
XLogP0.65
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 95858514
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate
CID 122671299
(2,5-dioxopyrrolidin-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate
CID 162190830
(2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 129055872
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate
CID 166869188
(2,5-dioxopyrrolidin-1-yl) 2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 170201566
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 154803611

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate (CID 58193272) is (2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The InChIKey is CCMHNFLARZEAFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O7/c1-10(2)14(19-16(25)26-17(3,4)5)15(24)18-9-8-13(23)27-20-11(21)6-7-12(20)22/h10,14H,6-9H2,1-5H3,(H,18,24)(H,19,25)/t14-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate has a molecular weight of 385.42 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate is sourced from PubChem (CID 58193272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).