ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate

C20H25ClN2O6 — CID 42216719

IUPACethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1cc(COc2ccc(OC)cc2Cl)on1)C(C)C
InChIInChI=1S/C20H25ClN2O6/c1-5-27-19(24)10-16(12(2)3)22-20(25)17-9-14(29-23-17)11-28-18-7-6-13(26-4)8-15(18)21/h6-9,12,16H,5,10-11H2,1-4H3,(H,22,25)/t16-/m0/s1
InChIKeyBUIBBJZCXDWEIK-INIZCTEOSA-N
MW424.88 g/mol
LogP3.62
Rot. Bonds10

About ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate

ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate (PubChem CID 42216719) has the molecular formula C20H25ClN2O6 and a molecular weight of 424.88 g/mol. Its IUPAC name is ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate
PubChem CID42216719
Molecular FormulaC20H25ClN2O6
Molecular Weight424.88 g/mol
Exact Mass424.14
IUPAC Nameethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1cc(COc2ccc(OC)cc2Cl)on1)C(C)C
InChIInChI=1S/C20H25ClN2O6/c1-5-27-19(24)10-16(12(2)3)22-20(25)17-9-14(29-23-17)11-28-18-7-6-13(26-4)8-15(18)21/h6-9,12,16H,5,10-11H2,1-4H3,(H,22,25)/t16-/m0/s1
InChIKeyBUIBBJZCXDWEIK-INIZCTEOSA-N
XLogP3.62
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate
CID 42356603
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 56751364
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-1-pyridin-2-ylpropan-2-yl]-1,2-oxazole-3-carboxamide
CID 42101315
N-[(2R)-butan-2-yl]-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 42197499
5-[(3,4-dichlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63575726
5-[(2-chlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63577021
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide
CID 95394193
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 24819558
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(1,3-dihydroxypropan-2-yl)-1H-pyrazole-3-carboxamide
CID 56872792
[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 45197907
5-[(2-chloro-4-nitrophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63576481
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 42288730

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate (CID 42216719) is ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate is CCOC(=O)C[C@H](NC(=O)c1cc(COc2ccc(OC)cc2Cl)on1)C(C)C.
What is the InChIKey of ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate?
The InChIKey is BUIBBJZCXDWEIK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25ClN2O6/c1-5-27-19(24)10-16(12(2)3)22-20(25)17-9-14(29-23-17)11-28-18-7-6-13(26-4)8-15(18)21/h6-9,12,16H,5,10-11H2,1-4H3,(H,22,25)/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate?
ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate has a molecular weight of 424.88 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 42216719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).