2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid

C28H55N3O4 — CID 174208894

IUPAC2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C28H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-26(32)30-23-18-14-16-22-27(33)31-24-19-17-20-25(29)28(34)35/h25H,2-24,29H2,1H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyAZNURNCGNGTLRO-UHFFFAOYSA-N
MW497.77 g/mol
LogP5.84
Rot. Bonds26

About 2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid

2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid (PubChem CID 174208894) has the molecular formula C28H55N3O4 and a molecular weight of 497.77 g/mol. Its IUPAC name is 2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
PubChem CID174208894
Molecular FormulaC28H55N3O4
Molecular Weight497.77 g/mol
Exact Mass497.42
IUPAC Name2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C28H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-26(32)30-23-18-14-16-22-27(33)31-24-19-17-20-25(29)28(34)35/h25H,2-24,29H2,1H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyAZNURNCGNGTLRO-UHFFFAOYSA-N
XLogP5.84
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 55.84
H-Bond Donors ≤ 54
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-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid
CID 158626288
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
CID 54276996
(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid
CID 146471914
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
N-nonyltridecanamide
CID 154228217

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid?
The IUPAC name of 2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid (CID 174208894) is 2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid?
The canonical SMILES for 2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid?
The InChIKey is AZNURNCGNGTLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-26(32)30-23-18-14-16-22-27(33)31-24-19-17-20-25(29)28(34)35/h25H,2-24,29H2,1H3,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid?
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid has a molecular weight of 497.77 g/mol, XLogP of 5.84, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid is sourced from PubChem (CID 174208894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).