2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid

C35H50N2O5 — CID 138110096

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C35H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-33(38)36-25-24-32(34(39)40)37-35(41)42-26-31-29-21-17-15-19-27(29)28-20-16-18-22-30(28)31/h15-22,31-32H,2-14,23-26H2,1H3,(H,36,38)(H,37,41)(H,39,40)
InChIKeyYBDSNIWBIQSKHK-UHFFFAOYSA-N
MW578.79 g/mol
LogP7.97
Rot. Bonds21

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid (PubChem CID 138110096) has the molecular formula C35H50N2O5 and a molecular weight of 578.79 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
PubChem CID138110096
Molecular FormulaC35H50N2O5
Molecular Weight578.79 g/mol
Exact Mass578.37
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C35H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-33(38)36-25-24-32(34(39)40)37-35(41)42-26-31-29-21-17-15-19-27(29)28-20-16-18-22-30(28)31/h15-22,31-32H,2-14,23-26H2,1H3,(H,36,38)(H,37,41)(H,39,40)
InChIKeyYBDSNIWBIQSKHK-UHFFFAOYSA-N
XLogP7.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid
CID 169217785
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(6-phenylhexanoylamino)hexanoic acid
CID 71530257
(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(tetradecanoylamino)hexanoic acid;tetradecanoyl chloride
CID 159293590
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154729016
tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736233
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid (CID 138110096) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid is CCCCCCCCCCCCCCCC(=O)NCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid?
The InChIKey is YBDSNIWBIQSKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-33(38)36-25-24-32(34(39)40)37-35(41)42-26-31-29-21-17-15-19-27(29)28-20-16-18-22-30(28)31/h15-22,31-32H,2-14,23-26H2,1H3,(H,36,38)(H,37,41)(H,39,40).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid has a molecular weight of 578.79 g/mol, XLogP of 7.97, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid is sourced from PubChem (CID 138110096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).