sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate

C76H74BrN2NaO16S — CID 159070235

IUPACsodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate
SMILESBrCc1ccccc1.C.O=C(NC(CCO)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(NC(CCO)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.O=C(OCC1c2ccccc2-c2ccccc21)SOCc1ccccc1.O=CO[O-].[Na+]
InChIInChI=1S/C26H25NO5.C22H18O3S.C19H19NO5.C7H7Br.CH2O3.CH4.Na/c28-15-14-24(25(29)31-16-18-8-2-1-3-9-18)27-26(30)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23;23-22(26-25-14-16-8-2-1-3-9-16)24-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;21-10-9-17(18(22)23)20-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;8-6-7-4-2-1-3-5-7;2-1-4-3;;/h1-13,23-24,28H,14-17H2,(H,27,30);1-13,21H,14-15H2;1-8,16-17,21H,9-11H2,(H,20,24)(H,22,23);1-5H,6H2;1,3H;1H4;/q;;;;;;+1/p-1
InChIKeyJZOAMSHNGRRSCA-UHFFFAOYSA-M
MW1406.39 g/mol
LogP10.84
Rot. Bonds21

About sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate

sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate (PubChem CID 159070235) has the molecular formula C76H74BrN2NaO16S and a molecular weight of 1406.39 g/mol. Its IUPAC name is sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate.

Molecular Properties

Compound Namesodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate
PubChem CID159070235
Molecular FormulaC76H74BrN2NaO16S
Molecular Weight1406.39 g/mol
Exact Mass1404.38
IUPAC Namesodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate
SMILESBrCc1ccccc1.C.O=C(NC(CCO)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(NC(CCO)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.O=C(OCC1c2ccccc2-c2ccccc21)SOCc1ccccc1.O=CO[O-].[Na+]
InChIInChI=1S/C26H25NO5.C22H18O3S.C19H19NO5.C7H7Br.CH2O3.CH4.Na/c28-15-14-24(25(29)31-16-18-8-2-1-3-9-18)27-26(30)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23;23-22(26-25-14-16-8-2-1-3-9-16)24-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;21-10-9-17(18(22)23)20-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;8-6-7-4-2-1-3-5-7;2-1-4-3;;/h1-13,23-24,28H,14-17H2,(H,27,30);1-13,21H,14-15H2;1-8,16-17,21H,9-11H2,(H,20,24)(H,22,23);1-5H,6H2;1,3H;1H4;/q;;;;;;+1/p-1
InChIKeyJZOAMSHNGRRSCA-UHFFFAOYSA-M
XLogP10.84
TPSA265.61 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.39
LogP ≤ 510.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate with MolForge

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Related Compounds

sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;oxido formate
CID 159992286
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
(2R)-2-amino-4-hydroxybutanoic acid;benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;ethane
CID 162022771
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxybutanoic acid
CID 165483755
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-6-phenylhexanoic acid
CID 90091636
benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid
CID 160659828

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate?
The IUPAC name of sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate (CID 159070235) is sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate.
What is the SMILES notation for sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate?
The canonical SMILES for sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate is BrCc1ccccc1.C.O=C(NC(CCO)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(NC(CCO)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.O=C(OCC1c2ccccc2-c2ccccc21)SOCc1ccccc1.O=CO[O-].[Na+].
What is the InChIKey of sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate?
The InChIKey is JZOAMSHNGRRSCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25NO5.C22H18O3S.C19H19NO5.C7H7Br.CH2O3.CH4.Na/c28-15-14-24(25(29)31-16-18-8-2-1-3-9-18)27-26(30)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23;23-22(26-25-14-16-8-2-1-3-9-16)24-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;21-10-9-17(18(22)23)20-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;8-6-7-4-2-1-3-5-7;2-1-4-3;;/h1-13,23-24,28H,14-17H2,(H,27,30);1-13,21H,14-15H2;1-8,16-17,21H,9-11H2,(H,20,24)(H,22,23);1-5H,6H2;1,3H;1H4;/q;;;;;;+1/p-1.
What are the key properties of sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate?
sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate has a molecular weight of 1406.39 g/mol, XLogP of 10.84, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;9H-fluoren-9-ylmethyl phenylmethoxysulfanylformate;methane;oxido formate is sourced from PubChem (CID 159070235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).