(2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride

C101H112BClN4O24 — CID 167686765

IUPAC(2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride
SMILESC.COC(=O)C[C@H](CC(=O)CC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.COC(=O)C[C@H](CC(=O)CC1c2ccccc2-c2ccccc21)C(=O)O.COC(=O)C[C@H](N)C(=O)O.Cl.O=C(CC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O.O=C(O)CC1c2ccccc2-c2ccccc21.O=C1CCC(=O)N1O
InChIInChI=1S/C36H46BNO6.C21H20O5.C19H15NO4.C15H12O2.C5H9NO4.C4H5NO3.CH4.ClH/c1-21(2)15-32(37-43-31-19-23-18-30(35(23,3)4)36(31,5)44-37)38-34(41)22(17-33(40)42-6)16-24(39)20-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29;1-26-20(23)11-13(21(24)25)10-14(22)12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19;21-17-9-10-18(22)20(17)24-19(23)11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-10-4(7)2-3(6)5(8)9;6-3-1-2-4(7)5(3)8;;/h7-14,21-23,29-32H,15-20H2,1-6H3,(H,38,41);2-9,13,19H,10-12H2,1H3,(H,24,25);1-8,16H,9-11H2;1-8,14H,9H2,(H,16,17);3H,2,6H2,1H3,(H,8,9);8H,1-2H2;1H4;1H/t22-,23-,30-,31+,32-,36-;13-;;;3-;;;/m00..0.../s1
InChIKeyQGEFPZNYCMLFJH-YNYDDVHSSA-N
MW1812.28 g/mol
LogP15.15
Rot. Bonds26

About (2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride

(2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride (PubChem CID 167686765) has the molecular formula C101H112BClN4O24 and a molecular weight of 1812.28 g/mol. Its IUPAC name is (2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride
PubChem CID167686765
Molecular FormulaC101H112BClN4O24
Molecular Weight1812.28 g/mol
Exact Mass1810.74
IUPAC Name(2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride
SMILESC.COC(=O)C[C@H](CC(=O)CC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.COC(=O)C[C@H](CC(=O)CC1c2ccccc2-c2ccccc21)C(=O)O.COC(=O)C[C@H](N)C(=O)O.Cl.O=C(CC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O.O=C(O)CC1c2ccccc2-c2ccccc21.O=C1CCC(=O)N1O
InChIInChI=1S/C36H46BNO6.C21H20O5.C19H15NO4.C15H12O2.C5H9NO4.C4H5NO3.CH4.ClH/c1-21(2)15-32(37-43-31-19-23-18-30(35(23,3)4)36(31,5)44-37)38-34(41)22(17-33(40)42-6)16-24(39)20-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29;1-26-20(23)11-13(21(24)25)10-14(22)12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19;21-17-9-10-18(22)20(17)24-19(23)11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-10-4(7)2-3(6)5(8)9;6-3-1-2-4(7)5(3)8;;/h7-14,21-23,29-32H,15-20H2,1-6H3,(H,38,41);2-9,13,19H,10-12H2,1H3,(H,24,25);1-8,16H,9-11H2;1-8,14H,9H2,(H,16,17);3H,2,6H2,1H3,(H,8,9);8H,1-2H2;1H4;1H/t22-,23-,30-,31+,32-,36-;13-;;;3-;;;/m00..0.../s1
InChIKeyQGEFPZNYCMLFJH-YNYDDVHSSA-N
XLogP15.15
TPSA419.81 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001812.28
LogP ≤ 515.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride (CID 167686765) is (2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride is C.COC(=O)C[C@H](CC(=O)CC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.COC(=O)C[C@H](CC(=O)CC1c2ccccc2-c2ccccc21)C(=O)O.COC(=O)C[C@H](N)C(=O)O.Cl.O=C(CC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O.O=C(O)CC1c2ccccc2-c2ccccc21.O=C1CCC(=O)N1O.
What is the InChIKey of (2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride?
The InChIKey is QGEFPZNYCMLFJH-YNYDDVHSSA-N. The full InChI is InChI=1S/C36H46BNO6.C21H20O5.C19H15NO4.C15H12O2.C5H9NO4.C4H5NO3.CH4.ClH/c1-21(2)15-32(37-43-31-19-23-18-30(35(23,3)4)36(31,5)44-37)38-34(41)22(17-33(40)42-6)16-24(39)20-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29;1-26-20(23)11-13(21(24)25)10-14(22)12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19;21-17-9-10-18(22)20(17)24-19(23)11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-10-4(7)2-3(6)5(8)9;6-3-1-2-4(7)5(3)8;;/h7-14,21-23,29-32H,15-20H2,1-6H3,(H,38,41);2-9,13,19H,10-12H2,1H3,(H,24,25);1-8,16H,9-11H2;1-8,14H,9H2,(H,16,17);3H,2,6H2,1H3,(H,8,9);8H,1-2H2;1H4;1H/t22-,23-,30-,31+,32-,36-;13-;;;3-;;;/m00..0.../s1.
What are the key properties of (2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride?
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride has a molecular weight of 1812.28 g/mol, XLogP of 15.15, 26 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methoxy-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-yl)acetate;2-(9H-fluoren-9-yl)acetic acid;(2S)-5-(9H-fluoren-9-yl)-2-(2-methoxy-2-oxoethyl)-4-oxopentanoic acid;1-hydroxypyrrolidine-2,5-dione;methane;methyl (3S)-6-(9H-fluoren-9-yl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-5-oxohexanoate;hydrochloride is sourced from PubChem (CID 167686765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).