tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid

C36H50N4O7 — CID 91165438

IUPACtert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC[C@@H](/C=N/C)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H21NO4.C16H29N3O3/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-7-12(9-17-6)18-14(20)13-8-11(2)10-19(13)15(21)22-16(3,4)5/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23);9,11-13H,7-8,10H2,1-6H3,(H,18,20)/b;17-9+/t;11-,12+,13+/m.1/s1
InChIKeyAFNWOVAEIREFCT-ANPGUWHOSA-N
MW650.82 g/mol
LogP5.86
Rot. Bonds9

About tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid

tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 91165438) has the molecular formula C36H50N4O7 and a molecular weight of 650.82 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
PubChem CID91165438
Molecular FormulaC36H50N4O7
Molecular Weight650.82 g/mol
Exact Mass650.37
IUPAC Nametert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC[C@@H](/C=N/C)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H21NO4.C16H29N3O3/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-7-12(9-17-6)18-14(20)13-8-11(2)10-19(13)15(21)22-16(3,4)5/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23);9,11-13H,7-8,10H2,1-6H3,(H,18,20)/b;17-9+/t;11-,12+,13+/m.1/s1
InChIKeyAFNWOVAEIREFCT-ANPGUWHOSA-N
XLogP5.86
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 170899056
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 146673683
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate
CID 71028225
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 71028223
3-(cyclopropanecarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2-dimethylpropane
CID 142383210
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 1268233
1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 172964743
(2R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199308

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid (CID 91165438) is tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid is CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC[C@@H](/C=N/C)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is AFNWOVAEIREFCT-ANPGUWHOSA-N. The full InChI is InChI=1S/C20H21NO4.C16H29N3O3/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-7-12(9-17-6)18-14(20)13-8-11(2)10-19(13)15(21)22-16(3,4)5/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23);9,11-13H,7-8,10H2,1-6H3,(H,18,20)/b;17-9+/t;11-,12+,13+/m.1/s1.
What are the key properties of tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 650.82 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 91165438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).