[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate

C21H22N2O4 — CID 8985731

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCCC[C@@H](NC(=O)COC(=O)Cc1noc2ccccc12)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-2-8-17(15-9-4-3-5-10-15)22-20(24)14-26-21(25)13-18-16-11-6-7-12-19(16)27-23-18/h3-7,9-12,17H,2,8,13-14H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeySSQSVQMGXPZLCX-QGZVFWFLSA-N
MW366.42 g/mol
LogP3.57
Rot. Bonds8

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8985731) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8985731
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCCC[C@@H](NC(=O)COC(=O)Cc1noc2ccccc12)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-2-8-17(15-9-4-3-5-10-15)22-20(24)14-26-21(25)13-18-16-11-6-7-12-19(16)27-23-18/h3-7,9-12,17H,2,8,13-14H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeySSQSVQMGXPZLCX-QGZVFWFLSA-N
XLogP3.57
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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

Analyze [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate with MolForge

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Related Compounds

[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404714
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985720
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984574
propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 51257037
[(2S)-2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938300
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 9456977
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985766
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7522936
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647246
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982570
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737801
[2-(2-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982841

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8985731) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate is CCC[C@@H](NC(=O)COC(=O)Cc1noc2ccccc12)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is SSQSVQMGXPZLCX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-8-17(15-9-4-3-5-10-15)22-20(24)14-26-21(25)13-18-16-11-6-7-12-19(16)27-23-18/h3-7,9-12,17H,2,8,13-14H2,1H3,(H,22,24)/t17-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 366.42 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8985731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).