hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate

C38H76N2O3 — CID 169491569

IUPAChexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](CCCCN)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-43-38(42)36(32-29-30-34-39)40-37(41)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,39H2,1-2H3,(H,40,41)/t36-/m0/s1
InChIKeyYOVHTGWNFVRJTG-BHVANESWSA-N
MW609.04 g/mol
LogP11.11
Rot. Bonds35

About hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate

hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate (PubChem CID 169491569) has the molecular formula C38H76N2O3 and a molecular weight of 609.04 g/mol. Its IUPAC name is hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate.

Molecular Properties

Compound Namehexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate
PubChem CID169491569
Molecular FormulaC38H76N2O3
Molecular Weight609.04 g/mol
Exact Mass608.59
IUPAC Namehexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](CCCCN)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-43-38(42)36(32-29-30-34-39)40-37(41)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,39H2,1-2H3,(H,40,41)/t36-/m0/s1
InChIKeyYOVHTGWNFVRJTG-BHVANESWSA-N
XLogP11.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.04
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-dodecanoyl-L-Homoserine lactone
CID 10221437
Octadecanoic acid, 2-[(1-oxooctadecyl)amino]ethyl ester
CID 84377
Hexadecanoylamino-acetic acid methyl ester
CID 10471679
Nalpha-Lauroyl-L-arginine ethyl ester
CID 188214
Ceramide NS Dilaurate
CID 73425527
Quaternium-70
CID 111772
Palmitoyl myristyl serinate
CID 54485594
2-((1-Oxohexadecyl)amino)hexadecanoic acid
CID 15673743
2-Amino-6-((R)-4-amino-5-oxo-5-(undecyloxy)pentanamido)heptanedioic Acid
CID 51350012
2-Amino-6-((R)-4-dodecanamido-5-oxo-5-(undecyloxy)pentanamido)heptanedioic Acid
CID 51350016
2-Amino-6-(5-oxo-5-(undecyloxy)pentanamido)heptanedioic Acid
CID 51350167
(5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione
CID 15885025

Frequently Asked Questions

What is the IUPAC name of hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate?
The IUPAC name of hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate (CID 169491569) is hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate.
What is the SMILES notation for hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate?
The canonical SMILES for hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate is CCCCCCCCCCCCCCCCOC(=O)[C@H](CCCCN)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate?
The InChIKey is YOVHTGWNFVRJTG-BHVANESWSA-N. The full InChI is InChI=1S/C38H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-43-38(42)36(32-29-30-34-39)40-37(41)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,39H2,1-2H3,(H,40,41)/t36-/m0/s1.
What are the key properties of hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate?
hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate has a molecular weight of 609.04 g/mol, XLogP of 11.11, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (2S)-6-amino-2-(hexadecanoylamino)hexanoate is sourced from PubChem (CID 169491569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).