[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C23H29N3O4 — CID 7616772

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1
InChIInChI=1S/C23H29N3O4/c1-5-17-11-13-19(14-12-17)24-21(27)16(4)30-22(28)20(15(2)3)26-23(29)25-18-9-7-6-8-10-18/h6-16,20H,5H2,1-4H3,(H,24,27)(H2,25,26,29)/t16-,20-/m0/s1
InChIKeyFVKCOALANLYOTM-JXFKEZNVSA-N
MW411.50 g/mol
LogP3.97
Rot. Bonds8

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7616772) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7616772
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1
InChIInChI=1S/C23H29N3O4/c1-5-17-11-13-19(14-12-17)24-21(27)16(4)30-22(28)20(15(2)3)26-23(29)25-18-9-7-6-8-10-18/h6-16,20H,5H2,1-4H3,(H,24,27)(H2,25,26,29)/t16-,20-/m0/s1
InChIKeyFVKCOALANLYOTM-JXFKEZNVSA-N
XLogP3.97
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887293
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981808
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981838
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981924
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566259
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981885
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981710
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617077
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616983
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617067
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981946

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7616772) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is CCc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is FVKCOALANLYOTM-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-5-17-11-13-19(14-12-17)24-21(27)16(4)30-22(28)20(15(2)3)26-23(29)25-18-9-7-6-8-10-18/h6-16,20H,5H2,1-4H3,(H,24,27)(H2,25,26,29)/t16-,20-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 411.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7616772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).