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

C53H52BrN2NaO13 — CID 159992286

IUPACsodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;oxido formate
SMILESBrCc1ccccc1.O=C(NC(CCO)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(NC(CCO)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.O=CO[O-].[Na+]
InChIInChI=1S/C26H25NO5.C19H19NO5.C7H7Br.CH2O3.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;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);1-8,16-17,21H,9-11H2,(H,20,24)(H,22,23);1-5H,6H2;1,3H;/q;;;;+1/p-1
InChIKeyOHCHIYZDRIXCTB-UHFFFAOYSA-M
MW1027.89 g/mol
LogP4.40
Rot. Bonds16

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

sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;oxido formate (PubChem CID 159992286) has the molecular formula C53H52BrN2NaO13 and a molecular weight of 1027.89 g/mol. Its IUPAC name is sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;oxido formate.

Molecular Properties

Compound Namesodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;oxido formate
PubChem CID159992286
Molecular FormulaC53H52BrN2NaO13
Molecular Weight1027.89 g/mol
Exact Mass1026.26
IUPAC Namesodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;oxido formate
SMILESBrCc1ccccc1.O=C(NC(CCO)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(NC(CCO)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.O=CO[O-].[Na+]
InChIInChI=1S/C26H25NO5.C19H19NO5.C7H7Br.CH2O3.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;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);1-8,16-17,21H,9-11H2,(H,20,24)(H,22,23);1-5H,6H2;1,3H;/q;;;;+1/p-1
InChIKeyOHCHIYZDRIXCTB-UHFFFAOYSA-M
XLogP4.40
TPSA230.08 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.89
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

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
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
benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid
CID 160659828
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586

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;oxido formate?
The IUPAC name of sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;oxido formate (CID 159992286) is sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;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;oxido formate?
The canonical SMILES for sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;oxido formate is BrCc1ccccc1.O=C(NC(CCO)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(NC(CCO)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.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;oxido formate?
The InChIKey is OHCHIYZDRIXCTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25NO5.C19H19NO5.C7H7Br.CH2O3.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;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);1-8,16-17,21H,9-11H2,(H,20,24)(H,22,23);1-5H,6H2;1,3H;/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;oxido formate?
sodium;benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;bromomethylbenzene;2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoic acid;oxido formate has a molecular weight of 1027.89 g/mol, XLogP of 4.40, 16 rotatable bonds, 5 hydrogen bond donors, and 12 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;oxido formate is sourced from PubChem (CID 159992286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).