2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C22H27NO5 — CID 7568511

IUPAC2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCCOc2cccc(C)c2)C(C)C)cc1
InChIInChI=1S/C22H27NO5/c1-15(2)20(23-21(24)17-8-10-18(26-4)11-9-17)22(25)28-13-12-27-19-7-5-6-16(3)14-19/h5-11,14-15,20H,12-13H2,1-4H3,(H,23,24)/t20-/m0/s1
InChIKeyUMZAXIRFCXKYDM-FQEVSTJZSA-N
MW385.46 g/mol
LogP3.38
Rot. Bonds9

About 2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 7568511) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID7568511
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCCOc2cccc(C)c2)C(C)C)cc1
InChIInChI=1S/C22H27NO5/c1-15(2)20(23-21(24)17-8-10-18(26-4)11-9-17)22(25)28-13-12-27-19-7-5-6-16(3)14-19/h5-11,14-15,20H,12-13H2,1-4H3,(H,23,24)/t20-/m0/s1
InChIKeyUMZAXIRFCXKYDM-FQEVSTJZSA-N
XLogP3.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 40751141
2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 40751117
2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326528
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
N-[(2S)-1-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31284995
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541
dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 91730498
N-(4-methoxyphenyl)-4-[4-(3-methylphenoxy)butanoylamino]benzamide
CID 8884397
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
4-(aminomethyl)-N-[1-(3-methylphenoxy)propan-2-yl]benzamide
CID 119300010

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 7568511) is 2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)N[C@H](C(=O)OCCOc2cccc(C)c2)C(C)C)cc1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is UMZAXIRFCXKYDM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO5/c1-15(2)20(23-21(24)17-8-10-18(26-4)11-9-17)22(25)28-13-12-27-19-7-5-6-16(3)14-19/h5-11,14-15,20H,12-13H2,1-4H3,(H,23,24)/t20-/m0/s1.
What are the key properties of 2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 385.46 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7568511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).