methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate

C18H32N3O4P — CID 143359448

IUPACmethyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@H]1CCN(C(=O)[C@@H](NC(=O)NPCCC)C(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C18H32N3O4P/c1-7-11-26-20-17(24)19-14(18(3,4)5)15(22)21-10-9-12(8-2)13(21)16(23)25-6/h8,12-14,26H,2,7,9-11H2,1,3-6H3,(H2,19,20,24)/t12-,13-,14+/m0/s1
InChIKeyNPACCBDUQTYZLB-MELADBBJSA-N
MW385.45 g/mol
LogP2.28
Rot. Bonds7

About methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate

methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate (PubChem CID 143359448) has the molecular formula C18H32N3O4P and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate
PubChem CID143359448
Molecular FormulaC18H32N3O4P
Molecular Weight385.45 g/mol
Exact Mass385.21
IUPAC Namemethyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@H]1CCN(C(=O)[C@@H](NC(=O)NPCCC)C(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C18H32N3O4P/c1-7-11-26-20-17(24)19-14(18(3,4)5)15(22)21-10-9-12(8-2)13(21)16(23)25-6/h8,12-14,26H,2,7,9-11H2,1,3-6H3,(H2,19,20,24)/t12-,13-,14+/m0/s1
InChIKeyNPACCBDUQTYZLB-MELADBBJSA-N
XLogP2.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-3-propylpyrrolidine-2-carboxylate
CID 144562783
(2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide
CID 143744041
[(1R)-1-phenylethyl] (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 143356293
(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 170165765
tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 152937944
methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 123680654
methyl (2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58766711
methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate
CID 91583270
(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 152904711
(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 143102295
[(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 131996811
[3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane
CID 143354730

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate (CID 143359448) is methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate is C=C[C@H]1CCN(C(=O)[C@@H](NC(=O)NPCCC)C(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate?
The InChIKey is NPACCBDUQTYZLB-MELADBBJSA-N. The full InChI is InChI=1S/C18H32N3O4P/c1-7-11-26-20-17(24)19-14(18(3,4)5)15(22)21-10-9-12(8-2)13(21)16(23)25-6/h8,12-14,26H,2,7,9-11H2,1,3-6H3,(H2,19,20,24)/t12-,13-,14+/m0/s1.
What are the key properties of methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate?
methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-[(2S)-3,3-dimethyl-2-(propylphosphanylcarbamoylamino)butanoyl]-3-ethenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 143359448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).