[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate

C22H26N2O5 — CID 7882302

IUPAC[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
SMILESCOc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H26N2O5/c1-14(2)16-8-10-18(11-9-16)24-21(26)15(3)29-20(25)13-23-22(27)17-6-5-7-19(12-17)28-4/h5-12,14-15H,13H2,1-4H3,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyXAOVJOFFZNTMHO-HNNXBMFYSA-N
MW398.46 g/mol
LogP3.12
Rot. Bonds8

About [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate (PubChem CID 7882302) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
PubChem CID7882302
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
SMILESCOc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H26N2O5/c1-14(2)16-8-10-18(11-9-16)24-21(26)15(3)29-20(25)13-23-22(27)17-6-5-7-19(12-17)28-4/h5-12,14-15H,13H2,1-4H3,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyXAOVJOFFZNTMHO-HNNXBMFYSA-N
XLogP3.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 2082200
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363899
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363900
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884379
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884294
(4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate
CID 110671065
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7899281
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882361
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920684
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 42121890
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882309
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882159

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate (CID 7882302) is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate is COc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?
The InChIKey is XAOVJOFFZNTMHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(2)16-8-10-18(11-9-16)24-21(26)15(3)29-20(25)13-23-22(27)17-6-5-7-19(12-17)28-4/h5-12,14-15H,13H2,1-4H3,(H,23,27)(H,24,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate has a molecular weight of 398.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 7882302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).