2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid

C22H31N3O6 — CID 71526925

IUPAC2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid
SMILESC[C@H](C(=O)NC(C)(C)C(=O)O)N1C[C@@](Cc2ccccc2)(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H31N3O6/c1-14(16(26)23-21(5,6)18(28)29)25-13-22(17(25)27,12-15-10-8-7-9-11-15)24-19(30)31-20(2,3)4/h7-11,14H,12-13H2,1-6H3,(H,23,26)(H,24,30)(H,28,29)/t14-,22-/m1/s1
InChIKeyCUJQHJNXIZDGBB-JLCFBVMHSA-N
MW433.51 g/mol
LogP1.70
Rot. Bonds7

About 2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid

2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid (PubChem CID 71526925) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid
PubChem CID71526925
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid
SMILESC[C@H](C(=O)NC(C)(C)C(=O)O)N1C[C@@](Cc2ccccc2)(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H31N3O6/c1-14(16(26)23-21(5,6)18(28)29)25-13-22(17(25)27,12-15-10-8-7-9-11-15)24-19(30)31-20(2,3)4/h7-11,14H,12-13H2,1-6H3,(H,23,26)(H,24,30)(H,28,29)/t14-,22-/m1/s1
InChIKeyCUJQHJNXIZDGBB-JLCFBVMHSA-N
XLogP1.70
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid
CID 101003349
methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 24879924
(3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid
CID 59958685
3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 154499539
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)carbamate
CID 139492500
methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate
CID 122223286
tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate
CID 57155542
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate
CID 57158012

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid (CID 71526925) is 2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid is C[C@H](C(=O)NC(C)(C)C(=O)O)N1C[C@@](Cc2ccccc2)(NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid?
The InChIKey is CUJQHJNXIZDGBB-JLCFBVMHSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-14(16(26)23-21(5,6)18(28)29)25-13-22(17(25)27,12-15-10-8-7-9-11-15)24-19(30)31-20(2,3)4/h7-11,14H,12-13H2,1-6H3,(H,23,26)(H,24,30)(H,28,29)/t14-,22-/m1/s1.
What are the key properties of 2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid?
2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid has a molecular weight of 433.51 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 71526925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).