[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate

C21H21N3O5 — CID 8860288

IUPAC[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2ccccc2o1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H21N3O5/c1-14(20(26)24-21(27)22-13-15-7-3-2-4-8-15)28-19(25)12-11-18-23-16-9-5-6-10-17(16)29-18/h2-10,14H,11-13H2,1H3,(H2,22,24,26,27)/t14-/m1/s1
InChIKeyBIGYSNSYLUXHGT-CQSZACIVSA-N
MW395.42 g/mol
LogP2.72
Rot. Bonds7

About [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate

[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate (PubChem CID 8860288) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
PubChem CID8860288
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2ccccc2o1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H21N3O5/c1-14(20(26)24-21(27)22-13-15-7-3-2-4-8-15)28-19(25)12-11-18-23-16-9-5-6-10-17(16)29-18/h2-10,14H,11-13H2,1H3,(H2,22,24,26,27)/t14-/m1/s1
InChIKeyBIGYSNSYLUXHGT-CQSZACIVSA-N
XLogP2.72
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575873
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
CID 8859802
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
CID 8860037
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659220
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836104
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061481
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309288
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55425396
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739108
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958349
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846952
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55419043

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate?
The IUPAC name of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate (CID 8860288) is [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate?
The canonical SMILES for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate is C[C@@H](OC(=O)CCc1nc2ccccc2o1)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate?
The InChIKey is BIGYSNSYLUXHGT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14(20(26)24-21(27)22-13-15-7-3-2-4-8-15)28-19(25)12-11-18-23-16-9-5-6-10-17(16)29-18/h2-10,14H,11-13H2,1H3,(H2,22,24,26,27)/t14-/m1/s1.
What are the key properties of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate?
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate has a molecular weight of 395.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate is sourced from PubChem (CID 8860288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).