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

C18H25N3O4 — CID 7617077

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)O[C@H](C)C(=O)NC1CC1
InChIInChI=1S/C18H25N3O4/c1-11(2)15(21-18(24)20-13-7-5-4-6-8-13)17(23)25-12(3)16(22)19-14-9-10-14/h4-8,11-12,14-15H,9-10H2,1-3H3,(H,19,22)(H2,20,21,24)/t12-,15-/m1/s1
InChIKeyGDQMFJIIAXNWBV-IUODEOHRSA-N
MW347.42 g/mol
LogP2.04
Rot. Bonds7

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

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617077) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617077
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)O[C@H](C)C(=O)NC1CC1
InChIInChI=1S/C18H25N3O4/c1-11(2)15(21-18(24)20-13-7-5-4-6-8-13)17(23)25-12(3)16(22)19-14-9-10-14/h4-8,11-12,14-15H,9-10H2,1-3H3,(H,19,22)(H2,20,21,24)/t12-,15-/m1/s1
InChIKeyGDQMFJIIAXNWBV-IUODEOHRSA-N
XLogP2.04
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981946
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981838
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8982061
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616772
[(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
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617015
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981808
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617063
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617065
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617067

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617077) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)O[C@H](C)C(=O)NC1CC1.
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is GDQMFJIIAXNWBV-IUODEOHRSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11(2)15(21-18(24)20-13-7-5-4-6-8-13)17(23)25-12(3)16(22)19-14-9-10-14/h4-8,11-12,14-15H,9-10H2,1-3H3,(H,19,22)(H2,20,21,24)/t12-,15-/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 347.42 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).