(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid

C106H151F6N5O21 — CID 158619583

IUPAC(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC(C)(C)C.NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.[2H]CF
InChIInChI=1S/C50H74N2O10.C37H56F5NO7.C18H18N2O4.CH3F/c1-49(2,3)61-45(55)30-20-18-16-14-12-10-8-7-9-11-13-15-17-19-29-44(54)51-43(47(58)62-50(4,5)6)34-32-36(53)31-33-42(46(56)57)52-48(59)60-35-41-39-27-23-21-25-37(39)38-26-22-24-28-40(38)41;1-36(2,3)49-28(46)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26(44)43-25(35(47)50-37(4,5)6)23-24-27(45)48-34-32(41)30(39)29(38)31(40)33(34)42;19-9-16(17(21)22)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-2/h21-28,41-43H,7-20,29-35H2,1-6H3,(H,51,54)(H,52,59)(H,56,57);25H,7-24H2,1-6H3,(H,43,44);1-8,15-16H,9-10,19H2,(H,20,23)(H,21,22);1H3/t42-,43-;25-;16-;/m000./s1/i;;;1D
InChIKeyHXVGJYYQMVIQTJ-XOABYSDISA-N
MW1946.38 g/mol
LogP22.52
Rot. Bonds57

About (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid

(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid (PubChem CID 158619583) has the molecular formula C106H151F6N5O21 and a molecular weight of 1946.38 g/mol. Its IUPAC name is (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid
PubChem CID158619583
Molecular FormulaC106H151F6N5O21
Molecular Weight1946.38 g/mol
Exact Mass1945.09
IUPAC Name(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC(C)(C)C.NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.[2H]CF
InChIInChI=1S/C50H74N2O10.C37H56F5NO7.C18H18N2O4.CH3F/c1-49(2,3)61-45(55)30-20-18-16-14-12-10-8-7-9-11-13-15-17-19-29-44(54)51-43(47(58)62-50(4,5)6)34-32-36(53)31-33-42(46(56)57)52-48(59)60-35-41-39-27-23-21-25-37(39)38-26-22-24-28-40(38)41;1-36(2,3)49-28(46)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26(44)43-25(35(47)50-37(4,5)6)23-24-27(45)48-34-32(41)30(39)29(38)31(40)33(34)42;19-9-16(17(21)22)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-2/h21-28,41-43H,7-20,29-35H2,1-6H3,(H,51,54)(H,52,59)(H,56,57);25H,7-24H2,1-6H3,(H,43,44);1-8,15-16H,9-10,19H2,(H,20,23)(H,21,22);1H3/t42-,43-;25-;16-;/m000./s1/i;;;1D
InChIKeyHXVGJYYQMVIQTJ-XOABYSDISA-N
XLogP22.52
TPSA384.05 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds57
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001946.38
LogP ≤ 522.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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 (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(tetradecanoylamino)pentanedioate;N-ethyl-N-propan-2-ylpropan-2-amine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(tetradecanoylamino)pentanoyl]amino]hexanoic acid
CID 158144314
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid
CID 147154016
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[2-[3-[2-[2-[3-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-9-oxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoic acid
CID 121482248
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-hydroxy-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanoyl]amino]hexanoic acid
CID 155263953
8-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanedioate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 165110757
(2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid
CID 158087439
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid?
The IUPAC name of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid (CID 158619583) is (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid.
What is the SMILES notation for (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid?
The canonical SMILES for (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC(C)(C)C.NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.[2H]CF.
What is the InChIKey of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid?
The InChIKey is HXVGJYYQMVIQTJ-XOABYSDISA-N. The full InChI is InChI=1S/C50H74N2O10.C37H56F5NO7.C18H18N2O4.CH3F/c1-49(2,3)61-45(55)30-20-18-16-14-12-10-8-7-9-11-13-15-17-19-29-44(54)51-43(47(58)62-50(4,5)6)34-32-36(53)31-33-42(46(56)57)52-48(59)60-35-41-39-27-23-21-25-37(39)38-26-22-24-28-40(38)41;1-36(2,3)49-28(46)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26(44)43-25(35(47)50-37(4,5)6)23-24-27(45)48-34-32(41)30(39)29(38)31(40)33(34)42;19-9-16(17(21)22)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-2/h21-28,41-43H,7-20,29-35H2,1-6H3,(H,51,54)(H,52,59)(H,56,57);25H,7-24H2,1-6H3,(H,43,44);1-8,15-16H,9-10,19H2,(H,20,23)(H,21,22);1H3/t42-,43-;25-;16-;/m000./s1/i;;;1D.
What are the key properties of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid?
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid has a molecular weight of 1946.38 g/mol, XLogP of 22.52, 57 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]pentanedioate;deuterio(fluoro)methane;(2S,8S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxy]-8-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5,9-dioxononanoic acid is sourced from PubChem (CID 158619583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).