[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate

C21H24N2O7 — CID 8611552

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(OC)c(OC)c1OC)c1ccccc1
InChIInChI=1S/C21H24N2O7/c1-5-22-21(26)23-19(24)16(13-9-7-6-8-10-13)30-20(25)14-11-12-15(27-2)18(29-4)17(14)28-3/h6-12,16H,5H2,1-4H3,(H2,22,23,24,26)/t16-/m0/s1
InChIKeyGNBATUQTMJRRAK-INIZCTEOSA-N
MW416.43 g/mol
LogP2.46
Rot. Bonds8

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate (PubChem CID 8611552) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate
PubChem CID8611552
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(OC)c(OC)c1OC)c1ccccc1
InChIInChI=1S/C21H24N2O7/c1-5-22-21(26)23-19(24)16(13-9-7-6-8-10-13)30-20(25)14-11-12-15(27-2)18(29-4)17(14)28-3/h6-12,16H,5H2,1-4H3,(H2,22,23,24,26)/t16-/m0/s1
InChIKeyGNBATUQTMJRRAK-INIZCTEOSA-N
XLogP2.46
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 7785331
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7775281
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 55316100
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-fluorobenzoate
CID 7864310
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,4-dimethylbenzoate
CID 8647828
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-hydroxy-5-methoxybenzoate
CID 33278355
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-amino-4-fluorobenzoate
CID 55424594
[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate
CID 9417850
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7862107
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 8526571
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 7765259

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate (CID 8611552) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate is CCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(OC)c(OC)c1OC)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is GNBATUQTMJRRAK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-5-22-21(26)23-19(24)16(13-9-7-6-8-10-13)30-20(25)14-11-12-15(27-2)18(29-4)17(14)28-3/h6-12,16H,5H2,1-4H3,(H2,22,23,24,26)/t16-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 416.43 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 8611552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).