2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid

C69H135F5N8O22 — CID 158645736

IUPAC2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid
SMILESC.C.C.C.C.C.CC(C)(C)C.CC(C)(C)OC(=O)NCCNCC(=O)O.CCC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O.CCC(=O)O.CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCOC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)CC.CCOC(=O)CNCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O5.C12H22N2O5.C11H22N2O4.C9H5F5O2.C9H18N2O4.C5H12.C3H6O2.6CH4/c1-6-11(17)16(10-12(18)20-7-2)9-8-15-13(19)21-14(3,4)5;1-5-9(15)14(8-10(16)17)7-6-13-11(18)19-12(2,3)4;1-5-16-9(14)8-12-6-7-13-10(15)17-11(2,3)4;1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14;1-9(2,3)15-8(14)11-5-4-10-6-7(12)13;1-5(2,3)4;1-2-3(4)5;;;;;;/h6-10H2,1-5H3,(H,15,19);5-8H2,1-4H3,(H,13,18)(H,16,17);12H,5-8H2,1-4H3,(H,13,15);2H2,1H3;10H,4-6H2,1-3H3,(H,11,14)(H,12,13);1-4H3;2H2,1H3,(H,4,5);6*1H4
InChIKeyIAYCRZMUGXTQSP-UHFFFAOYSA-N
MW1523.86 g/mol
LogP12.04
Rot. Bonds27

About 2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid

2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid (PubChem CID 158645736) has the molecular formula C69H135F5N8O22 and a molecular weight of 1523.86 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid.

Molecular Properties

Compound Name2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid
PubChem CID158645736
Molecular FormulaC69H135F5N8O22
Molecular Weight1523.86 g/mol
Exact Mass1522.96
IUPAC Name2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid
SMILESC.C.C.C.C.C.CC(C)(C)C.CC(C)(C)OC(=O)NCCNCC(=O)O.CCC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O.CCC(=O)O.CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCOC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)CC.CCOC(=O)CNCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O5.C12H22N2O5.C11H22N2O4.C9H5F5O2.C9H18N2O4.C5H12.C3H6O2.6CH4/c1-6-11(17)16(10-12(18)20-7-2)9-8-15-13(19)21-14(3,4)5;1-5-9(15)14(8-10(16)17)7-6-13-11(18)19-12(2,3)4;1-5-16-9(14)8-12-6-7-13-10(15)17-11(2,3)4;1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14;1-9(2,3)15-8(14)11-5-4-10-6-7(12)13;1-5(2,3)4;1-2-3(4)5;;;;;;/h6-10H2,1-5H3,(H,15,19);5-8H2,1-4H3,(H,13,18)(H,16,17);12H,5-8H2,1-4H3,(H,13,15);2H2,1H3;10H,4-6H2,1-3H3,(H,11,14)(H,12,13);1-4H3;2H2,1H3,(H,4,5);6*1H4
InChIKeyIAYCRZMUGXTQSP-UHFFFAOYSA-N
XLogP12.04
TPSA408.80 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001523.86
LogP ≤ 512.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid with MolForge

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Related Compounds

ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 10245600
ethyl 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 86595832
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate
CID 140514369
tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetate
CID 139519561
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid
CID 10423479
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
CID 142661565
ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate
CID 84557596
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 130277620
2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 22987124

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid?
The IUPAC name of 2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid (CID 158645736) is 2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid.
What is the SMILES notation for 2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid?
The canonical SMILES for 2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid is C.C.C.C.C.C.CC(C)(C)C.CC(C)(C)OC(=O)NCCNCC(=O)O.CCC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O.CCC(=O)O.CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCOC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)CC.CCOC(=O)CNCCNC(=O)OC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid?
The InChIKey is IAYCRZMUGXTQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5.C12H22N2O5.C11H22N2O4.C9H5F5O2.C9H18N2O4.C5H12.C3H6O2.6CH4/c1-6-11(17)16(10-12(18)20-7-2)9-8-15-13(19)21-14(3,4)5;1-5-9(15)14(8-10(16)17)7-6-13-11(18)19-12(2,3)4;1-5-16-9(14)8-12-6-7-13-10(15)17-11(2,3)4;1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14;1-9(2,3)15-8(14)11-5-4-10-6-7(12)13;1-5(2,3)4;1-2-3(4)5;;;;;;/h6-10H2,1-5H3,(H,15,19);5-8H2,1-4H3,(H,13,18)(H,16,17);12H,5-8H2,1-4H3,(H,13,15);2H2,1H3;10H,4-6H2,1-3H3,(H,11,14)(H,12,13);1-4H3;2H2,1H3,(H,4,5);6*1H4.
What are the key properties of 2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid?
2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid has a molecular weight of 1523.86 g/mol, XLogP of 12.04, 27 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid is sourced from PubChem (CID 158645736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).