(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C23H27NO6 — CID 7568431

IUPAC(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCc2cc(C(C)=O)ccc2OC)C(C)C)cc1
InChIInChI=1S/C23H27NO6/c1-14(2)21(24-22(26)16-6-9-19(28-4)10-7-16)23(27)30-13-18-12-17(15(3)25)8-11-20(18)29-5/h6-12,14,21H,13H2,1-5H3,(H,24,26)/t21-/m0/s1
InChIKeyDSPJSHRCHJLAAI-NRFANRHFSA-N
MW413.47 g/mol
LogP3.40
Rot. Bonds9

About (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 7568431) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID7568431
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCc2cc(C(C)=O)ccc2OC)C(C)C)cc1
InChIInChI=1S/C23H27NO6/c1-14(2)21(24-22(26)16-6-9-19(28-4)10-7-16)23(27)30-13-18-12-17(15(3)25)8-11-20(18)29-5/h6-12,14,21H,13H2,1-5H3,(H,24,26)/t21-/m0/s1
InChIKeyDSPJSHRCHJLAAI-NRFANRHFSA-N
XLogP3.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491975
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 9138538
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
(5-acetyl-2-methoxyphenyl)methyl 2-(4-methylphenoxy)propanoate
CID 42903545
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-methylphenoxy)propanoate
CID 35968055
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541
4-methoxy-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4799536
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6087705

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 7568431) is (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)N[C@H](C(=O)OCc2cc(C(C)=O)ccc2OC)C(C)C)cc1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is DSPJSHRCHJLAAI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27NO6/c1-14(2)21(24-22(26)16-6-9-19(28-4)10-7-16)23(27)30-13-18-12-17(15(3)25)8-11-20(18)29-5/h6-12,14,21H,13H2,1-5H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 413.47 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7568431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).