(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid

C36H52N2O5 — CID 51340573

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C36H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-34(39)37-26-19-24-33(35(40)41)38-36(42)43-27-32-30-22-17-15-20-28(30)29-21-16-18-23-31(29)32/h15-18,20-23,32-33H,2-14,19,24-27H2,1H3,(H,37,39)(H,38,42)(H,40,41)/t33-/m0/s1
InChIKeyGAUXBSWAKJJNBB-XIFFEERXSA-N
MW592.82 g/mol
LogP8.36
Rot. Bonds22

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid (PubChem CID 51340573) has the molecular formula C36H52N2O5 and a molecular weight of 592.82 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
PubChem CID51340573
Molecular FormulaC36H52N2O5
Molecular Weight592.82 g/mol
Exact Mass592.39
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C36H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-34(39)37-26-19-24-33(35(40)41)38-36(42)43-27-32-30-22-17-15-20-28(30)29-21-16-18-23-31(29)32/h15-18,20-23,32-33H,2-14,19,24-27H2,1H3,(H,37,39)(H,38,42)(H,40,41)/t33-/m0/s1
InChIKeyGAUXBSWAKJJNBB-XIFFEERXSA-N
XLogP8.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 58.36
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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
CID 138110096
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid
CID 169217785
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
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
(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)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 146209755

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid (CID 51340573) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid is CCCCCCCCCCCCCCCC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid?
The InChIKey is GAUXBSWAKJJNBB-XIFFEERXSA-N. The full InChI is InChI=1S/C36H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-34(39)37-26-19-24-33(35(40)41)38-36(42)43-27-32-30-22-17-15-20-28(30)29-21-16-18-23-31(29)32/h15-18,20-23,32-33H,2-14,19,24-27H2,1H3,(H,37,39)(H,38,42)(H,40,41)/t33-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid has a molecular weight of 592.82 g/mol, XLogP of 8.36, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid is sourced from PubChem (CID 51340573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).