[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

C18H27N3O5 — CID 8981710

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C18H27N3O5/c1-12(2)15(21-18(24)20-14-8-6-5-7-9-14)17(23)26-13(3)16(22)19-10-11-25-4/h5-9,12-13,15H,10-11H2,1-4H3,(H,19,22)(H2,20,21,24)/t13-,15+/m0/s1
InChIKeyAQPUOJNRFMKCBS-DZGCQCFKSA-N
MW365.43 g/mol
LogP1.53
Rot. Bonds9

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 8981710) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID8981710
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C18H27N3O5/c1-12(2)15(21-18(24)20-14-8-6-5-7-9-14)17(23)26-13(3)16(22)19-10-11-25-4/h5-9,12-13,15H,10-11H2,1-4H3,(H,19,22)(H2,20,21,24)/t13-,15+/m0/s1
InChIKeyAQPUOJNRFMKCBS-DZGCQCFKSA-N
XLogP1.53
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981838
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616772
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617077
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981885
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981808
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981946
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8982061
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981924
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617065
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617063

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 8981710) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is COCCNC(=O)[C@H](C)OC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is AQPUOJNRFMKCBS-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-12(2)15(21-18(24)20-14-8-6-5-7-9-14)17(23)26-13(3)16(22)19-10-11-25-4/h5-9,12-13,15H,10-11H2,1-4H3,(H,19,22)(H2,20,21,24)/t13-,15+/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 365.43 g/mol, XLogP of 1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 8981710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).