ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate

C18H18N2O3 — CID 10335561

IUPACethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Nc1nc2ccccc2o1
InChIInChI=1S/C18H18N2O3/c1-2-22-17(21)15(12-13-8-4-3-5-9-13)20-18-19-14-10-6-7-11-16(14)23-18/h3-11,15H,2,12H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyDOSBWASBERFERO-HNNXBMFYSA-N
MW310.35 g/mol
LogP3.41
Rot. Bonds6

About ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate

ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate (PubChem CID 10335561) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate
PubChem CID10335561
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Nc1nc2ccccc2o1
InChIInChI=1S/C18H18N2O3/c1-2-22-17(21)15(12-13-8-4-3-5-9-13)20-18-19-14-10-6-7-11-16(14)23-18/h3-11,15H,2,12H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyDOSBWASBERFERO-HNNXBMFYSA-N
XLogP3.41
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

SB-219994
CID 9845965
Ontazolast
CID 71458
2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
2-(1,3-Benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
CID 664331
N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
CID 6420159
N-phenyl-1,3-benzoxazol-2-amine
CID 243391
N-Acetyl-N'-(5-methyl-benzooxazol-2-yl)-guanidine
CID 5762132
N-methyl-1,3-benzoxazol-2-amine
CID 590605
N-(2-methoxyphenyl)-5-phenyl-1,3-oxazol-2-amine
CID 5329844
5-[4-[2-[N-(2-benzoxazolyl)-N-methylamino]ethoxy]benzyl]-2,4-thiazolidinedione
CID 9822139
3-[4-[2-[N-(2-Benzoxazolyl)-N-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 9843045
(2S)-3-cyclohexyl-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11247716

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate (CID 10335561) is ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)Nc1nc2ccccc2o1.
What is the InChIKey of ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate?
The InChIKey is DOSBWASBERFERO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-22-17(21)15(12-13-8-4-3-5-9-13)20-18-19-14-10-6-7-11-16(14)23-18/h3-11,15H,2,12H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate?
ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate has a molecular weight of 310.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate is sourced from PubChem (CID 10335561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).