octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate

C39H59NO4 — CID 11342467

IUPACoctadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H59NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-43-38(41)37(29-31(2)3)40-39(42)44-30-36-34-26-21-19-24-32(34)33-25-20-22-27-35(33)36/h19-22,24-27,31,36-37H,4-18,23,28-30H2,1-3H3,(H,40,42)/t37-/m0/s1
InChIKeyYMOBDRMPVUWKIE-QNGWXLTQSA-N
MW605.90 g/mol
LogP10.74
Rot. Bonds23

About octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate

octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate (PubChem CID 11342467) has the molecular formula C39H59NO4 and a molecular weight of 605.90 g/mol. Its IUPAC name is octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Nameoctadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
PubChem CID11342467
Molecular FormulaC39H59NO4
Molecular Weight605.90 g/mol
Exact Mass605.44
IUPAC Nameoctadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H59NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-43-38(41)37(29-31(2)3)40-39(42)44-30-36-34-26-21-19-24-32(34)33-25-20-22-27-35(33)36/h19-22,24-27,31,36-37H,4-18,23,28-30H2,1-3H3,(H,40,42)/t37-/m0/s1
InChIKeyYMOBDRMPVUWKIE-QNGWXLTQSA-N
XLogP10.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.90
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 172553228
6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium
CID 59582342
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 166076206
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154729016
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431

Frequently Asked Questions

What is the IUPAC name of octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The IUPAC name of octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate (CID 11342467) is octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate.
What is the SMILES notation for octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The canonical SMILES for octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate is CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The InChIKey is YMOBDRMPVUWKIE-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H59NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-43-38(41)37(29-31(2)3)40-39(42)44-30-36-34-26-21-19-24-32(34)33-25-20-22-27-35(33)36/h19-22,24-27,31,36-37H,4-18,23,28-30H2,1-3H3,(H,40,42)/t37-/m0/s1.
What are the key properties of octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate has a molecular weight of 605.90 g/mol, XLogP of 10.74, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate is sourced from PubChem (CID 11342467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).