benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid

C60H58N2O10 — CID 160659828

IUPACbenzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid
SMILESO=C(NC(CCCCOc1ccccc1)C(=O)O)OC1c2ccccc2-c2ccccc21.O=C(NC(CCCCOc1ccccc1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H33NO5.C26H25NO5/c36-33(39-23-25-13-3-1-4-14-25)32(21-11-12-22-38-26-15-5-2-6-16-26)35-34(37)40-24-31-29-19-9-7-17-27(29)28-18-8-10-20-30(28)31;28-25(29)23(16-8-9-17-31-18-10-2-1-3-11-18)27-26(30)32-24-21-14-6-4-12-19(21)20-13-5-7-15-22(20)24/h1-10,13-20,31-32H,11-12,21-24H2,(H,35,37);1-7,10-15,23-24H,8-9,16-17H2,(H,27,30)(H,28,29)
InChIKeyRLNILSXGRMNNDK-UHFFFAOYSA-N
MW967.13 g/mol
LogP12.07
Rot. Bonds21

About benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid

benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid (PubChem CID 160659828) has the molecular formula C60H58N2O10 and a molecular weight of 967.13 g/mol. Its IUPAC name is benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid.

Molecular Properties

Compound Namebenzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid
PubChem CID160659828
Molecular FormulaC60H58N2O10
Molecular Weight967.13 g/mol
Exact Mass966.41
IUPAC Namebenzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid
SMILESO=C(NC(CCCCOc1ccccc1)C(=O)O)OC1c2ccccc2-c2ccccc21.O=C(NC(CCCCOc1ccccc1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H33NO5.C26H25NO5/c36-33(39-23-25-13-3-1-4-14-25)32(21-11-12-22-38-26-15-5-2-6-16-26)35-34(37)40-24-31-29-19-9-7-17-27(29)28-18-8-10-20-30(28)31;28-25(29)23(16-8-9-17-31-18-10-2-1-3-11-18)27-26(30)32-24-21-14-6-4-12-19(21)20-13-5-7-15-22(20)24/h1-10,13-20,31-32H,11-12,21-24H2,(H,35,37);1-7,10-15,23-24H,8-9,16-17H2,(H,27,30)(H,28,29)
InChIKeyRLNILSXGRMNNDK-UHFFFAOYSA-N
XLogP12.07
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.13
LogP ≤ 512.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341767
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
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172894328
benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 145301753
(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 67865485

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid?
The IUPAC name of benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid (CID 160659828) is benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid.
What is the SMILES notation for benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid?
The canonical SMILES for benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid is O=C(NC(CCCCOc1ccccc1)C(=O)O)OC1c2ccccc2-c2ccccc21.O=C(NC(CCCCOc1ccccc1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid?
The InChIKey is RLNILSXGRMNNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO5.C26H25NO5/c36-33(39-23-25-13-3-1-4-14-25)32(21-11-12-22-38-26-15-5-2-6-16-26)35-34(37)40-24-31-29-19-9-7-17-27(29)28-18-8-10-20-30(28)31;28-25(29)23(16-8-9-17-31-18-10-2-1-3-11-18)27-26(30)32-24-21-14-6-4-12-19(21)20-13-5-7-15-22(20)24/h1-10,13-20,31-32H,11-12,21-24H2,(H,35,37);1-7,10-15,23-24H,8-9,16-17H2,(H,27,30)(H,28,29).
What are the key properties of benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid?
benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid has a molecular weight of 967.13 g/mol, XLogP of 12.07, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid is sourced from PubChem (CID 160659828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).