(2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate

C14H20N2O6 — CID 148551899

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
SMILESC=C(C)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H20N2O6/c1-8(2)11(15-13(20)21-14(3,4)5)12(19)22-16-9(17)6-7-10(16)18/h11H,1,6-7H2,2-5H3,(H,15,20)/t11-/m0/s1
InChIKeyMTHWFJNAUMOVBK-NSHDSACASA-N
MW312.32 g/mol
LogP1.06
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate

(2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate (PubChem CID 148551899) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
PubChem CID148551899
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
SMILESC=C(C)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H20N2O6/c1-8(2)11(15-13(20)21-14(3,4)5)12(19)22-16-9(17)6-7-10(16)18/h11H,1,6-7H2,2-5H3,(H,15,20)/t11-/m0/s1
InChIKeyMTHWFJNAUMOVBK-NSHDSACASA-N
XLogP1.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2R)-3-[[(2R)-3-(2,5-dioxopyrrolidin-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 99647968
(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139426376
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136
(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) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 140966749
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
CID 122671168
(2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68772485
1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate
CID 122670909
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 140607704

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate (CID 148551899) is (2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate is C=C(C)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The InChIKey is MTHWFJNAUMOVBK-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O6/c1-8(2)11(15-13(20)21-14(3,4)5)12(19)22-16-9(17)6-7-10(16)18/h11H,1,6-7H2,2-5H3,(H,15,20)/t11-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate has a molecular weight of 312.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate is sourced from PubChem (CID 148551899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).