[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

C24H31NO4 — CID 7853877

IUPAC[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C24H31NO4/c1-16(2)10-20-6-8-21(9-7-20)19(5)25-23(26)14-29-24(27)15-28-22-12-17(3)11-18(4)13-22/h6-9,11-13,16,19H,10,14-15H2,1-5H3,(H,25,26)/t19-/m0/s1
InChIKeyDYFQTQGIOTYJDN-IBGZPJMESA-N
MW397.52 g/mol
LogP4.30
Rot. Bonds9

About [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 7853877) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID7853877
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C24H31NO4/c1-16(2)10-20-6-8-21(9-7-20)19(5)25-23(26)14-29-24(27)15-28-22-12-17(3)11-18(4)13-22/h6-9,11-13,16,19H,10,14-15H2,1-5H3,(H,25,26)/t19-/m0/s1
InChIKeyDYFQTQGIOTYJDN-IBGZPJMESA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8911588
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912381
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-phenoxyacetamide
CID 42902003
2-(3,5-dimethylphenoxy)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 26468206
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725126
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9364158
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 8579581
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272330
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 7758120
2-ethoxy-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 60636134
3,5-dimethyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 8018859
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7788220

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (CID 7853877) is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)OCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)c1.
What is the InChIKey of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is DYFQTQGIOTYJDN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31NO4/c1-16(2)10-20-6-8-21(9-7-20)19(5)25-23(26)14-29-24(27)15-28-22-12-17(3)11-18(4)13-22/h6-9,11-13,16,19H,10,14-15H2,1-5H3,(H,25,26)/t19-/m0/s1.
What are the key properties of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 397.52 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 7853877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).