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

C22H25NO6 — CID 7568295

IUPACmethyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C22H25NO6/c1-14(2)19(23-20(24)16-9-11-18(27-3)12-10-16)22(26)29-13-15-5-7-17(8-6-15)21(25)28-4/h5-12,14,19H,13H2,1-4H3,(H,23,24)/t19-/m0/s1
InChIKeyCBPUFCDYEPNLCG-IBGZPJMESA-N
MW399.44 g/mol
LogP2.98
Rot. Bonds8

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

methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate (PubChem CID 7568295) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
PubChem CID7568295
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Namemethyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C22H25NO6/c1-14(2)19(23-20(24)16-9-11-18(27-3)12-10-16)22(26)29-13-15-5-7-17(8-6-15)21(25)28-4/h5-12,14,19H,13H2,1-4H3,(H,23,24)/t19-/m0/s1
InChIKeyCBPUFCDYEPNLCG-IBGZPJMESA-N
XLogP2.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289
(4-methoxyphenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16578612
methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
CID 8848612
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
methyl 2-[[4-(methoxymethyl)benzoyl]amino]-3-methylbutanoate
CID 43405155
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568431
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate (CID 7568295) is methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate?
The InChIKey is CBPUFCDYEPNLCG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO6/c1-14(2)19(23-20(24)16-9-11-18(27-3)12-10-16)22(26)29-13-15-5-7-17(8-6-15)21(25)28-4/h5-12,14,19H,13H2,1-4H3,(H,23,24)/t19-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate?
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate has a molecular weight of 399.44 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate is sourced from PubChem (CID 7568295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).