methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate

C22H25NO5 — CID 8848612

IUPACmethyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)cc1
InChIInChI=1S/C22H25NO5/c1-14(2)19(23-20(24)18-8-6-5-7-15(18)3)22(26)28-13-16-9-11-17(12-10-16)21(25)27-4/h5-12,14,19H,13H2,1-4H3,(H,23,24)/t19-/m0/s1
InChIKeyFVUQTILNTCAACJ-IBGZPJMESA-N
MW383.44 g/mol
LogP3.28
Rot. Bonds7

About methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate

methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate (PubChem CID 8848612) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
PubChem CID8848612
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)cc1
InChIInChI=1S/C22H25NO5/c1-14(2)19(23-20(24)18-8-6-5-7-15(18)3)22(26)28-13-16-9-11-17(12-10-16)21(25)27-4/h5-12,14,19H,13H2,1-4H3,(H,23,24)/t19-/m0/s1
InChIKeyFVUQTILNTCAACJ-IBGZPJMESA-N
XLogP3.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate
CID 46559699
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848789
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate
CID 9378144
(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568758
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
N-[1-[bis(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51163016
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate (CID 8848612) is methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)cc1.
What is the InChIKey of methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate?
The InChIKey is FVUQTILNTCAACJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO5/c1-14(2)19(23-20(24)18-8-6-5-7-15(18)3)22(26)28-13-16-9-11-17(12-10-16)21(25)27-4/h5-12,14,19H,13H2,1-4H3,(H,23,24)/t19-/m0/s1.
What are the key properties of methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate?
methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate has a molecular weight of 383.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate is sourced from PubChem (CID 8848612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).