(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C16H26N2O6 — CID 122683630

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H26N2O6/c1-11(14(21)24-18-12(19)8-9-13(18)20)7-5-6-10-17-15(22)23-16(2,3)4/h11H,5-10H2,1-4H3,(H,17,22)/t11-/m0/s1
InChIKeyRPNUXKQBGNWXAA-NSHDSACASA-N
MW342.39 g/mol
LogP1.92
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 122683630) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID122683630
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H26N2O6/c1-11(14(21)24-18-12(19)8-9-13(18)20)7-5-6-10-17-15(22)23-16(2,3)4/h11H,5-10H2,1-4H3,(H,17,22)/t11-/m0/s1
InChIKeyRPNUXKQBGNWXAA-NSHDSACASA-N
XLogP1.92
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]butanedioate
CID 165035416
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate
CID 122671299
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoate
CID 58668212
(2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate
CID 130420320
(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 140607704
(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
(2,5-dioxopyrrolidin-1-yl) 2-(ethoxycarbonylamino)-6-(propanoylamino)hexanoate
CID 88950084
(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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 122683630) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is RPNUXKQBGNWXAA-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N2O6/c1-11(14(21)24-18-12(19)8-9-13(18)20)7-5-6-10-17-15(22)23-16(2,3)4/h11H,5-10H2,1-4H3,(H,17,22)/t11-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 342.39 g/mol, XLogP of 1.92, 7 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)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 122683630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).