(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid

C21H30N2O5 — CID 59441080

IUPAC(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H30N2O5/c1-13(2)17(22-20(27)28-21(3,4)5)18(24)23-11-15(16(12-23)19(25)26)14-9-7-6-8-10-14/h6-10,13,15-17H,11-12H2,1-5H3,(H,22,27)(H,25,26)/t15-,16+,17-/m0/s1
InChIKeyXJBUMRRAAKMHOA-BBWFWOEESA-N
MW390.48 g/mol
LogP2.86
Rot. Bonds5

About (3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 59441080) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is (3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID59441080
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H30N2O5/c1-13(2)17(22-20(27)28-21(3,4)5)18(24)23-11-15(16(12-23)19(25)26)14-9-7-6-8-10-14/h6-10,13,15-17H,11-12H2,1-5H3,(H,22,27)(H,25,26)/t15-,16+,17-/m0/s1
InChIKeyXJBUMRRAAKMHOA-BBWFWOEESA-N
XLogP2.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 59665839
(3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid
CID 123371764
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
tert-butyl N-[3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]carbamate
CID 110427478
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
CID 3806322
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate
CID 91345878
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate
CID 7096470
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
(2R)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59440959

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 59441080) is (3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is XJBUMRRAAKMHOA-BBWFWOEESA-N. The full InChI is InChI=1S/C21H30N2O5/c1-13(2)17(22-20(27)28-21(3,4)5)18(24)23-11-15(16(12-23)19(25)26)14-9-7-6-8-10-14/h6-10,13,15-17H,11-12H2,1-5H3,(H,22,27)(H,25,26)/t15-,16+,17-/m0/s1.
What are the key properties of (3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59441080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).