methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate

C22H26N2O5 — CID 8014904

IUPACmethyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(C(=O)OC)cc1)C(C)C
InChIInChI=1S/C22H26N2O5/c1-5-29-18-9-7-6-8-17(18)20(25)24-19(14(2)3)21(26)23-16-12-10-15(11-13-16)22(27)28-4/h6-14,19H,5H2,1-4H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyDOSWSSIZMNCBRG-IBGZPJMESA-N
MW398.46 g/mol
LogP3.27
Rot. Bonds8

About methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate

methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate (PubChem CID 8014904) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate
PubChem CID8014904
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(C(=O)OC)cc1)C(C)C
InChIInChI=1S/C22H26N2O5/c1-5-29-18-9-7-6-8-17(18)20(25)24-19(14(2)3)21(26)23-16-12-10-15(11-13-16)22(27)28-4/h6-14,19H,5H2,1-4H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyDOSWSSIZMNCBRG-IBGZPJMESA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate with MolForge

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Related Compounds

N-[(2S)-1-(4-acetylanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634723
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2555538
2-ethoxy-N-[3-methyl-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]butan-2-yl]benzamide
CID 24635375
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
CID 2415620
N-[(2S)-1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634786
2-ethoxy-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9224516
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29195554
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
2-ethoxy-N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 2712984
N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29204396

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate (CID 8014904) is methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate is CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(C(=O)OC)cc1)C(C)C.
What is the InChIKey of methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
The InChIKey is DOSWSSIZMNCBRG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O5/c1-5-29-18-9-7-6-8-17(18)20(25)24-19(14(2)3)21(26)23-16-12-10-15(11-13-16)22(27)28-4/h6-14,19H,5H2,1-4H3,(H,23,26)(H,24,25)/t19-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate is sourced from PubChem (CID 8014904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).