[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

C21H24N2O5 — CID 8678944

IUPAC[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(OCC(N)=O)cc2)cc1C
InChIInChI=1S/C21H24N2O5/c1-13-4-5-17(10-14(13)2)15(3)23-20(25)12-28-21(26)16-6-8-18(9-7-16)27-11-19(22)24/h4-10,15H,11-12H2,1-3H3,(H2,22,24)(H,23,25)/t15-/m1/s1
InChIKeyYWYOAASVPYSMGO-OAHLLOKOSA-N
MW384.43 g/mol
LogP2.20
Rot. Bonds8

About [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678944) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678944
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(OCC(N)=O)cc2)cc1C
InChIInChI=1S/C21H24N2O5/c1-13-4-5-17(10-14(13)2)15(3)23-20(25)12-28-21(26)16-6-8-18(9-7-16)27-11-19(22)24/h4-10,15H,11-12H2,1-3H3,(H2,22,24)(H,23,25)/t15-/m1/s1
InChIKeyYWYOAASVPYSMGO-OAHLLOKOSA-N
XLogP2.20
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368319
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7788075
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750488
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 50929640
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 95181177
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554417
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884556
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7816643

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (CID 8678944) is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(OCC(N)=O)cc2)cc1C.
What is the InChIKey of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is YWYOAASVPYSMGO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13-4-5-17(10-14(13)2)15(3)23-20(25)12-28-21(26)16-6-8-18(9-7-16)27-11-19(22)24/h4-10,15H,11-12H2,1-3H3,(H2,22,24)(H,23,25)/t15-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 384.43 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).