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

C25H30N2O7 — CID 55925804

IUPACmethyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cc(C(=O)OC)ccc2C)C(C)C)cc1
InChIInChI=1S/C25H30N2O7/c1-6-33-19-11-9-17(10-12-19)23(29)27-22(15(2)3)25(31)34-14-21(28)26-20-13-18(24(30)32-5)8-7-16(20)4/h7-13,15,22H,6,14H2,1-5H3,(H,26,28)(H,27,29)/t22-/m0/s1
InChIKeyXAUVJHWNDPERCG-QFIPXVFZSA-N
MW470.52 g/mol
LogP3.12
Rot. Bonds10

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

methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate (PubChem CID 55925804) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
PubChem CID55925804
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Namemethyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cc(C(=O)OC)ccc2C)C(C)C)cc1
InChIInChI=1S/C25H30N2O7/c1-6-33-19-11-9-17(10-12-19)23(29)27-22(15(2)3)25(31)34-14-21(28)26-20-13-18(24(30)32-5)8-7-16(20)4/h7-13,15,22H,6,14H2,1-5H3,(H,26,28)(H,27,29)/t22-/m0/s1
InChIKeyXAUVJHWNDPERCG-QFIPXVFZSA-N
XLogP3.12
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305782
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305811
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305949
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
methyl 3-[[2-(4-ethoxyphenyl)acetyl]amino]-4-methylbenzoate
CID 17191288
methyl 4-methyl-3-[[2-[2-(4-propan-2-ylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 8598157
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985
methyl 3-[[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]acetyl]amino]-4-methylbenzoate
CID 42939175
methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 33240444
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 55928747
methyl 3-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 7840872
ethyl 4-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34430459

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate (CID 55925804) is methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate is CCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cc(C(=O)OC)ccc2C)C(C)C)cc1.
What is the InChIKey of methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate?
The InChIKey is XAUVJHWNDPERCG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-6-33-19-11-9-17(10-12-19)23(29)27-22(15(2)3)25(31)34-14-21(28)26-20-13-18(24(30)32-5)8-7-16(20)4/h7-13,15,22H,6,14H2,1-5H3,(H,26,28)(H,27,29)/t22-/m0/s1.
What are the key properties of methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate has a molecular weight of 470.52 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 55925804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).