[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

C24H31NO5 — CID 7906535

IUPAC[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)ccc1OC
InChIInChI=1S/C24H31NO5/c1-6-29-22-14-20(11-12-21(22)28-5)24(27)30-15-23(26)25-17(4)19-9-7-18(8-10-19)13-16(2)3/h7-12,14,16-17H,6,13,15H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeySMSCTWXWKBEPKL-KRWDZBQOSA-N
MW413.51 g/mol
LogP4.33
Rot. Bonds10

About [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 7906535) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID7906535
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)ccc1OC
InChIInChI=1S/C24H31NO5/c1-6-29-22-14-20(11-12-21(22)28-5)24(27)30-15-23(26)25-17(4)19-9-7-18(8-10-19)13-16(2)3/h7-12,14,16-17H,6,13,15H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeySMSCTWXWKBEPKL-KRWDZBQOSA-N
XLogP4.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7558706
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 7758120
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46630070
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677460
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 27722315
2-(2-methoxyphenoxy)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 2608512
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7767019
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841864
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749840
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749841
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 7670116

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (CID 7906535) is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)ccc1OC.
What is the InChIKey of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is SMSCTWXWKBEPKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31NO5/c1-6-29-22-14-20(11-12-21(22)28-5)24(27)30-15-23(26)25-17(4)19-9-7-18(8-10-19)13-16(2)3/h7-12,14,16-17H,6,13,15H2,1-5H3,(H,25,26)/t17-/m0/s1.
What are the key properties of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 413.51 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7906535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).