[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride

C61H94Cl3N3O16S3 — CID 167692289

IUPAC[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CS)C(=O)O.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@@H](N)CS.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@H](CS)NC(=O)OC(C)(C)C.Cl.Cl
InChIInChI=1S/C22H33NO6S.C17H25NO4S.C14H19ClO2.C8H15NO4S.2ClH/c1-13(2)15-9-8-10-16(14(3)4)19(15)28-18(24)11-27-20(25)17(12-30)23-21(26)29-22(5,6)7;1-10(2)12-6-5-7-13(11(3)4)16(12)22-15(19)8-21-17(20)14(18)9-23;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-8(2,3)13-7(12)9-5(4-14)6(10)11;;/h8-10,13-14,17,30H,11-12H2,1-7H3,(H,23,26);5-7,10-11,14,23H,8-9,18H2,1-4H3;5-7,9-10H,8H2,1-4H3;5,14H,4H2,1-3H3,(H,9,12)(H,10,11);2*1H/t17-;14-;;5-;;/m00.0../s1
InChIKeyJXWUPUYMOMWWRH-ITSWONPUSA-N
MW1327.99 g/mol
LogP12.66
Rot. Bonds22

About [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride

[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride (PubChem CID 167692289) has the molecular formula C61H94Cl3N3O16S3 and a molecular weight of 1327.99 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride
PubChem CID167692289
Molecular FormulaC61H94Cl3N3O16S3
Molecular Weight1327.99 g/mol
Exact Mass1325.49
IUPAC Name[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CS)C(=O)O.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@@H](N)CS.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@H](CS)NC(=O)OC(C)(C)C.Cl.Cl
InChIInChI=1S/C22H33NO6S.C17H25NO4S.C14H19ClO2.C8H15NO4S.2ClH/c1-13(2)15-9-8-10-16(14(3)4)19(15)28-18(24)11-27-20(25)17(12-30)23-21(26)29-22(5,6)7;1-10(2)12-6-5-7-13(11(3)4)16(12)22-15(19)8-21-17(20)14(18)9-23;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-8(2,3)13-7(12)9-5(4-14)6(10)11;;/h8-10,13-14,17,30H,11-12H2,1-7H3,(H,23,26);5-7,10-11,14,23H,8-9,18H2,1-4H3;5-7,9-10H,8H2,1-4H3;5,14H,4H2,1-3H3,(H,9,12)(H,10,11);2*1H/t17-;14-;;5-;;/m00.0../s1
InChIKeyJXWUPUYMOMWWRH-ITSWONPUSA-N
XLogP12.66
TPSA271.48 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001327.99
LogP ≤ 512.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride?
The IUPAC name of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride (CID 167692289) is [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride?
The canonical SMILES for [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride is CC(C)(C)OC(=O)N[C@@H](CS)C(=O)O.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@@H](N)CS.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@H](CS)NC(=O)OC(C)(C)C.Cl.Cl.
What is the InChIKey of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride?
The InChIKey is JXWUPUYMOMWWRH-ITSWONPUSA-N. The full InChI is InChI=1S/C22H33NO6S.C17H25NO4S.C14H19ClO2.C8H15NO4S.2ClH/c1-13(2)15-9-8-10-16(14(3)4)19(15)28-18(24)11-27-20(25)17(12-30)23-21(26)29-22(5,6)7;1-10(2)12-6-5-7-13(11(3)4)16(12)22-15(19)8-21-17(20)14(18)9-23;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-8(2,3)13-7(12)9-5(4-14)6(10)11;;/h8-10,13-14,17,30H,11-12H2,1-7H3,(H,23,26);5-7,10-11,14,23H,8-9,18H2,1-4H3;5-7,9-10H,8H2,1-4H3;5,14H,4H2,1-3H3,(H,9,12)(H,10,11);2*1H/t17-;14-;;5-;;/m00.0../s1.
What are the key properties of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride?
[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride has a molecular weight of 1327.99 g/mol, XLogP of 12.66, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-amino-3-sulfanylpropanoate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid;dihydrochloride is sourced from PubChem (CID 167692289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).