[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H32ClNO6 — CID 121466709

IUPAC[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC[C@@H](Oc1ccc(Cl)c(OC)c1)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32ClNO6/c1-8-9-17(28-15-10-11-16(22)18(12-15)26-7)14(3)27-19(24)13(2)23-20(25)29-21(4,5)6/h10-14,17H,8-9H2,1-7H3,(H,23,25)/t13-,14-,17+/m0/s1
InChIKeyATKWZNJTXHAXAC-GRDNDAEWSA-N
MW429.94 g/mol
LogP4.74
Rot. Bonds9

About [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121466709) has the molecular formula C21H32ClNO6 and a molecular weight of 429.94 g/mol. Its IUPAC name is [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121466709
Molecular FormulaC21H32ClNO6
Molecular Weight429.94 g/mol
Exact Mass429.19
IUPAC Name[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC[C@@H](Oc1ccc(Cl)c(OC)c1)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32ClNO6/c1-8-9-17(28-15-10-11-16(22)18(12-15)26-7)14(3)27-19(24)13(2)23-20(25)29-21(4,5)6/h10-14,17H,8-9H2,1-7H3,(H,23,25)/t13-,14-,17+/m0/s1
InChIKeyATKWZNJTXHAXAC-GRDNDAEWSA-N
XLogP4.74
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
4-O-tert-butyl 1-O-[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-4,4-dimethylpentan-2-yl] (2R)-2-methylbutanedioate
CID 158845770
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444922
[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199505
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121466066
(2,4,5-trichlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 13055275
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
[(2S,3R,4S)-6-methoxy-4-[(4-methoxyphenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121467501
(5-amino-2-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146315153
[(2S,3R)-6-methyl-3-phenylheptan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463035

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121466709) is [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCC[C@@H](Oc1ccc(Cl)c(OC)c1)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ATKWZNJTXHAXAC-GRDNDAEWSA-N. The full InChI is InChI=1S/C21H32ClNO6/c1-8-9-17(28-15-10-11-16(22)18(12-15)26-7)14(3)27-19(24)13(2)23-20(25)29-21(4,5)6/h10-14,17H,8-9H2,1-7H3,(H,23,25)/t13-,14-,17+/m0/s1.
What are the key properties of [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 429.94 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121466709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).