ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate

C19H26N2O3 — CID 10449322

IUPACethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate
SMILESCCOC(=O)[C@H](CC1CCCCC1)Nc1nc2cc(C)ccc2o1
InChIInChI=1S/C19H26N2O3/c1-3-23-18(22)16(12-14-7-5-4-6-8-14)21-19-20-15-11-13(2)9-10-17(15)24-19/h9-11,14,16H,3-8,12H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyOBYGUFYRKWXEOR-INIZCTEOSA-N
MW330.43 g/mol
LogP4.45
Rot. Bonds6

About ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate

ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate (PubChem CID 10449322) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate
PubChem CID10449322
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nameethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate
SMILESCCOC(=O)[C@H](CC1CCCCC1)Nc1nc2cc(C)ccc2o1
InChIInChI=1S/C19H26N2O3/c1-3-23-18(22)16(12-14-7-5-4-6-8-14)21-19-20-15-11-13(2)9-10-17(15)24-19/h9-11,14,16H,3-8,12H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyOBYGUFYRKWXEOR-INIZCTEOSA-N
XLogP4.45
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

SB-219994
CID 9845965
Ontazolast
CID 71458
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-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
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11294227
(2S)-3-cyclohexyl-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11305296

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate (CID 10449322) is ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate is CCOC(=O)[C@H](CC1CCCCC1)Nc1nc2cc(C)ccc2o1.
What is the InChIKey of ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate?
The InChIKey is OBYGUFYRKWXEOR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-23-18(22)16(12-14-7-5-4-6-8-14)21-19-20-15-11-13(2)9-10-17(15)24-19/h9-11,14,16H,3-8,12H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate?
ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate has a molecular weight of 330.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate is sourced from PubChem (CID 10449322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).