[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride

C61H94Cl3N3O16 — CID 167682358

IUPAC[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@H](C)N.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@H](C)NC(=O)OC(C)(C)C.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl
InChIInChI=1S/C22H33NO6.C17H25NO4.C14H19ClO2.C8H15NO4.2ClH/c1-13(2)16-10-9-11-17(14(3)4)19(16)28-18(24)12-27-20(25)15(5)23-21(26)29-22(6,7)8;1-10(2)13-7-6-8-14(11(3)4)16(13)22-15(19)9-21-17(20)12(5)18;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-5(6(10)11)9-7(12)13-8(2,3)4;;/h9-11,13-15H,12H2,1-8H3,(H,23,26);6-8,10-12H,9,18H2,1-5H3;5-7,9-10H,8H2,1-4H3;5H,1-4H3,(H,9,12)(H,10,11);2*1H/t15-;12-;;5-;;/m00.0../s1
InChIKeyRDPGMSFDEKOVEQ-VRYKXMPASA-N
MW1231.79 g/mol
LogP12.93
Rot. Bonds19

About [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride

[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride (PubChem CID 167682358) has the molecular formula C61H94Cl3N3O16 and a molecular weight of 1231.79 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride
PubChem CID167682358
Molecular FormulaC61H94Cl3N3O16
Molecular Weight1231.79 g/mol
Exact Mass1229.57
IUPAC Name[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@H](C)N.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@H](C)NC(=O)OC(C)(C)C.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl
InChIInChI=1S/C22H33NO6.C17H25NO4.C14H19ClO2.C8H15NO4.2ClH/c1-13(2)16-10-9-11-17(14(3)4)19(16)28-18(24)12-27-20(25)15(5)23-21(26)29-22(6,7)8;1-10(2)13-7-6-8-14(11(3)4)16(13)22-15(19)9-21-17(20)12(5)18;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-5(6(10)11)9-7(12)13-8(2,3)4;;/h9-11,13-15H,12H2,1-8H3,(H,23,26);6-8,10-12H,9,18H2,1-5H3;5-7,9-10H,8H2,1-4H3;5H,1-4H3,(H,9,12)(H,10,11);2*1H/t15-;12-;;5-;;/m00.0../s1
InChIKeyRDPGMSFDEKOVEQ-VRYKXMPASA-N
XLogP12.93
TPSA271.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.79
LogP ≤ 512.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride?
The IUPAC name of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride (CID 167682358) is [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride?
The canonical SMILES for [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride is CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@H](C)N.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@H](C)NC(=O)OC(C)(C)C.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.
What is the InChIKey of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride?
The InChIKey is RDPGMSFDEKOVEQ-VRYKXMPASA-N. The full InChI is InChI=1S/C22H33NO6.C17H25NO4.C14H19ClO2.C8H15NO4.2ClH/c1-13(2)16-10-9-11-17(14(3)4)19(16)28-18(24)12-27-20(25)15(5)23-21(26)29-22(6,7)8;1-10(2)13-7-6-8-14(11(3)4)16(13)22-15(19)9-21-17(20)12(5)18;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-5(6(10)11)9-7(12)13-8(2,3)4;;/h9-11,13-15H,12H2,1-8H3,(H,23,26);6-8,10-12H,9,18H2,1-5H3;5-7,9-10H,8H2,1-4H3;5H,1-4H3,(H,9,12)(H,10,11);2*1H/t15-;12-;;5-;;/m00.0../s1.
What are the key properties of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride?
[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride has a molecular weight of 1231.79 g/mol, XLogP of 12.93, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride is sourced from PubChem (CID 167682358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).