[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H32ClNO5 — CID 137444922

IUPAC[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(O[C@@H](C)C(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)c(Cl)c1
InChIInChI=1S/C21H32ClNO5/c1-12(2)18(15(5)26-17-10-9-13(3)11-16(17)22)27-19(24)14(4)23-20(25)28-21(6,7)8/h9-12,14-15,18H,1-8H3,(H,23,25)/t14-,15-,18?/m0/s1
InChIKeyRYLIVNICQRFLRV-INHRHCAVSA-N
MW413.94 g/mol
LogP4.90
Rot. Bonds7

About [(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 137444922) has the molecular formula C21H32ClNO5 and a molecular weight of 413.94 g/mol. Its IUPAC name is [(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID137444922
Molecular FormulaC21H32ClNO5
Molecular Weight413.94 g/mol
Exact Mass413.20
IUPAC Name[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(O[C@@H](C)C(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)c(Cl)c1
InChIInChI=1S/C21H32ClNO5/c1-12(2)18(15(5)26-17-10-9-13(3)11-16(17)22)27-19(24)14(4)23-20(25)28-21(6,7)8/h9-12,14-15,18H,1-8H3,(H,23,25)/t14-,15-,18?/m0/s1
InChIKeyRYLIVNICQRFLRV-INHRHCAVSA-N
XLogP4.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.94
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462379
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121466066
(2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 90037055
(2,4,5-trichlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 13055275
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
[(3S,4S)-2-methyl-4-propoxypentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462541
[(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199490
[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199505
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
[(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462507

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 137444922) is [(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccc(O[C@@H](C)C(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)c(Cl)c1.
What is the InChIKey of [(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RYLIVNICQRFLRV-INHRHCAVSA-N. The full InChI is InChI=1S/C21H32ClNO5/c1-12(2)18(15(5)26-17-10-9-13(3)11-16(17)22)27-19(24)14(4)23-20(25)28-21(6,7)8/h9-12,14-15,18H,1-8H3,(H,23,25)/t14-,15-,18?/m0/s1.
What are the key properties of [(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 413.94 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 137444922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).