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

C19H23ClN2O6 — CID 42356603

IUPACmethyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(COc2ccc(OC)cc2Cl)on1)C(=O)OC
InChIInChI=1S/C19H23ClN2O6/c1-5-11(2)17(19(24)26-4)21-18(23)15-9-13(28-22-15)10-27-16-7-6-12(25-3)8-14(16)20/h6-9,11,17H,5,10H2,1-4H3,(H,21,23)/t11-,17-/m0/s1
InChIKeyGJQQNMBIKYMENZ-GTNSWQLSSA-N
MW410.85 g/mol
LogP3.23
Rot. Bonds9

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

methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate (PubChem CID 42356603) has the molecular formula C19H23ClN2O6 and a molecular weight of 410.85 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate
PubChem CID42356603
Molecular FormulaC19H23ClN2O6
Molecular Weight410.85 g/mol
Exact Mass410.12
IUPAC Namemethyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(COc2ccc(OC)cc2Cl)on1)C(=O)OC
InChIInChI=1S/C19H23ClN2O6/c1-5-11(2)17(19(24)26-4)21-18(23)15-9-13(28-22-15)10-27-16-7-6-12(25-3)8-14(16)20/h6-9,11,17H,5,10H2,1-4H3,(H,21,23)/t11-,17-/m0/s1
InChIKeyGJQQNMBIKYMENZ-GTNSWQLSSA-N
XLogP3.23
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate
CID 42216719
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-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 24817067
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]-1,2-oxazol-3-yl]-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 45197907
5-[(3,4-dichlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63575726
N-[(2R)-1-methoxybutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 25449037
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 42288730
5-[(2-chlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63577021
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 24794306

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate (CID 42356603) is methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1cc(COc2ccc(OC)cc2Cl)on1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate?
The InChIKey is GJQQNMBIKYMENZ-GTNSWQLSSA-N. The full InChI is InChI=1S/C19H23ClN2O6/c1-5-11(2)17(19(24)26-4)21-18(23)15-9-13(28-22-15)10-27-16-7-6-12(25-3)8-14(16)20/h6-9,11,17H,5,10H2,1-4H3,(H,21,23)/t11-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate has a molecular weight of 410.85 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 42356603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).