propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate

C21H22N2O4 — CID 51257037

IUPACpropan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)Cc1noc2ccccc12)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-14(2)26-21(25)13-17(15-8-4-3-5-9-15)22-20(24)12-18-16-10-6-7-11-19(16)27-23-18/h3-11,14,17H,12-13H2,1-2H3,(H,22,24)
InChIKeyCLDACGKVRUCEPA-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.57
Rot. Bonds7

About propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate

propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 51257037) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
PubChem CID51257037
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namepropan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)Cc1noc2ccccc12)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-14(2)26-21(25)13-17(15-8-4-3-5-9-15)22-20(24)12-18-16-10-6-7-11-19(16)27-23-18/h3-11,14,17H,12-13H2,1-2H3,(H,22,24)
InChIKeyCLDACGKVRUCEPA-UHFFFAOYSA-N
XLogP3.57
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647246
[(2S)-2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938300
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46637103
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404714
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985731
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985720
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
propan-2-yl 3-[3-(2-hydroxyphenyl)propanoylamino]-3-phenylpropanoate
CID 43035542
2-(1,2-benzoxazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 84948325
2-(1,2-benzoxazol-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
CID 18203969
propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate
CID 42920378

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate (CID 51257037) is propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate is CC(C)OC(=O)CC(NC(=O)Cc1noc2ccccc12)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is CLDACGKVRUCEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(2)26-21(25)13-17(15-8-4-3-5-9-15)22-20(24)12-18-16-10-6-7-11-19(16)27-23-18/h3-11,14,17H,12-13H2,1-2H3,(H,22,24).
What are the key properties of propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate?
propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 366.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 51257037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).