[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

C19H27N3O4 — CID 7617015

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)O[C@@H](C)C(=O)N1CCCC1
InChIInChI=1S/C19H27N3O4/c1-13(2)16(21-19(25)20-15-9-5-4-6-10-15)18(24)26-14(3)17(23)22-11-7-8-12-22/h4-6,9-10,13-14,16H,7-8,11-12H2,1-3H3,(H2,20,21,25)/t14-,16+/m0/s1
InChIKeyAXDACXSGGBQNSA-GOEBONIOSA-N
MW361.44 g/mol
LogP2.39
Rot. Bonds6

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617015) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617015
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)O[C@@H](C)C(=O)N1CCCC1
InChIInChI=1S/C19H27N3O4/c1-13(2)16(21-19(25)20-15-9-5-4-6-10-15)18(24)26-14(3)17(23)22-11-7-8-12-22/h4-6,9-10,13-14,16H,7-8,11-12H2,1-3H3,(H2,20,21,25)/t14-,16+/m0/s1
InChIKeyAXDACXSGGBQNSA-GOEBONIOSA-N
XLogP2.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] (2R)-2-(phenylcarbamoylamino)propanoate
CID 30825149
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617072
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617077
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981946
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8982061
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616997
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981838
[(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
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981885
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616772

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617015) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)O[C@@H](C)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is AXDACXSGGBQNSA-GOEBONIOSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-13(2)16(21-19(25)20-15-9-5-4-6-10-15)18(24)26-14(3)17(23)22-11-7-8-12-22/h4-6,9-10,13-14,16H,7-8,11-12H2,1-3H3,(H2,20,21,25)/t14-,16+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 361.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).