6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane

C31H44N2O7 — CID 178056656

IUPAC6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.O=CNCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCCCCCO
InChIInChI=1S/C26H32N2O6.C5H12O/c29-15-7-1-2-8-16-33-25(31)24(13-14-27-18-30)28-26(32)34-17-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23;1-5(2,3)6-4/h3-6,9-12,18,23-24,29H,1-2,7-8,13-17H2,(H,27,30)(H,28,32);1-4H3
InChIKeyCDLQIQVHHAEMLF-UHFFFAOYSA-N
MW556.70 g/mol
LogP4.56
Rot. Bonds14

About 6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane

6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane (PubChem CID 178056656) has the molecular formula C31H44N2O7 and a molecular weight of 556.70 g/mol. Its IUPAC name is 6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane
PubChem CID178056656
Molecular FormulaC31H44N2O7
Molecular Weight556.70 g/mol
Exact Mass556.31
IUPAC Name6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.O=CNCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCCCCCO
InChIInChI=1S/C26H32N2O6.C5H12O/c29-15-7-1-2-8-16-33-25(31)24(13-14-27-18-30)28-26(32)34-17-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23;1-5(2,3)6-4/h3-6,9-12,18,23-24,29H,1-2,7-8,13-17H2,(H,27,30)(H,28,32);1-4H3
InChIKeyCDLQIQVHHAEMLF-UHFFFAOYSA-N
XLogP4.56
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153400898
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 166076206
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydroxyamino)hexanoate
CID 138961408
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane?
The IUPAC name of 6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane (CID 178056656) is 6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane.
What is the SMILES notation for 6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane?
The canonical SMILES for 6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane is COC(C)(C)C.O=CNCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCCCCCO.
What is the InChIKey of 6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane?
The InChIKey is CDLQIQVHHAEMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6.C5H12O/c29-15-7-1-2-8-16-33-25(31)24(13-14-27-18-30)28-26(32)34-17-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23;1-5(2,3)6-4/h3-6,9-12,18,23-24,29H,1-2,7-8,13-17H2,(H,27,30)(H,28,32);1-4H3.
What are the key properties of 6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane?
6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane has a molecular weight of 556.70 g/mol, XLogP of 4.56, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-formamidobutanoate;2-methoxy-2-methylpropane is sourced from PubChem (CID 178056656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).