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

C22H31ClN2O5 — CID 123371764

IUPAC(3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C(=O)O)[C@@H](C(Cl)c2ccccc2)C1
InChIInChI=1S/C22H31ClN2O5/c1-13(2)18(24-21(29)30-22(3,4)5)19(26)25-11-15(16(12-25)20(27)28)17(23)14-9-7-6-8-10-14/h6-10,13,15-18H,11-12H2,1-5H3,(H,24,29)(H,27,28)/t15-,16-,17?,18-/m0/s1
InChIKeyBUQGXBQJBFLMAP-VRAMHSHPSA-N
MW438.95 g/mol
LogP3.67
Rot. Bonds6

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

(3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 123371764) has the molecular formula C22H31ClN2O5 and a molecular weight of 438.95 g/mol. Its IUPAC name is (3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID123371764
Molecular FormulaC22H31ClN2O5
Molecular Weight438.95 g/mol
Exact Mass438.19
IUPAC Name(3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C(=O)O)[C@@H](C(Cl)c2ccccc2)C1
InChIInChI=1S/C22H31ClN2O5/c1-13(2)18(24-21(29)30-22(3,4)5)19(26)25-11-15(16(12-25)20(27)28)17(23)14-9-7-6-8-10-14/h6-10,13,15-18H,11-12H2,1-5H3,(H,24,29)(H,27,28)/t15-,16-,17?,18-/m0/s1
InChIKeyBUQGXBQJBFLMAP-VRAMHSHPSA-N
XLogP3.67
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 59441080
(3R,4S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 59665839
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
CID 3806322
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
(2R)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59440959
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-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid (CID 123371764) is (3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C(=O)O)[C@@H](C(Cl)c2ccccc2)C1.
What is the InChIKey of (3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BUQGXBQJBFLMAP-VRAMHSHPSA-N. The full InChI is InChI=1S/C22H31ClN2O5/c1-13(2)18(24-21(29)30-22(3,4)5)19(26)25-11-15(16(12-25)20(27)28)17(23)14-9-7-6-8-10-14/h6-10,13,15-18H,11-12H2,1-5H3,(H,24,29)(H,27,28)/t15-,16-,17?,18-/m0/s1.
What are the key properties of (3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 438.95 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[chloro(phenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 123371764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).