methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate

C21H23N3O4 — CID 96509463

IUPACmethyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)[C@@H]2CCN2Cc2ccccc2)c1
InChIInChI=1S/C21H23N3O4/c1-28-19(25)13-22-20(26)16-8-5-9-17(12-16)23-21(27)18-10-11-24(18)14-15-6-3-2-4-7-15/h2-9,12,18H,10-11,13-14H2,1H3,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyCNGQDPQFHHXGMV-SFHVURJKSA-N
MW381.43 g/mol
LogP1.80
Rot. Bonds7

About methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate

methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate (PubChem CID 96509463) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate
PubChem CID96509463
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)[C@@H]2CCN2Cc2ccccc2)c1
InChIInChI=1S/C21H23N3O4/c1-28-19(25)13-22-20(26)16-8-5-9-17(12-16)23-21(27)18-10-11-24(18)14-15-6-3-2-4-7-15/h2-9,12,18H,10-11,13-14H2,1H3,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyCNGQDPQFHHXGMV-SFHVURJKSA-N
XLogP1.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
methyl 2-[[3-[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate
CID 55779526
benzyl 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]acetate
CID 39908237
1-benzyl-N-[3-(1-methoxyethyl)phenyl]piperidine-2-carboxamide
CID 75373922
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223
3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 120613936
1-benzyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-2-carboxamide
CID 60579858
3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 122028709
(2R)-N-[3-(methoxymethyl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 95308116
N-(3-amino-4-methoxyphenyl)-1-benzylpyrrolidine-2-carboxamide;dihydrochloride
CID 119420472

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate (CID 96509463) is methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)[C@@H]2CCN2Cc2ccccc2)c1.
What is the InChIKey of methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate?
The InChIKey is CNGQDPQFHHXGMV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-19(25)13-22-20(26)16-8-5-9-17(12-16)23-21(27)18-10-11-24(18)14-15-6-3-2-4-7-15/h2-9,12,18H,10-11,13-14H2,1H3,(H,22,26)(H,23,27)/t18-/m0/s1.
What are the key properties of methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate?
methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate has a molecular weight of 381.43 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[(2S)-1-benzylazetidine-2-carbonyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 96509463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).