decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate

C34H68N2O3 — CID 54276996

IUPACdecyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OCCCCCCCCCC
InChIInChI=1S/C34H68N2O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-29-33(37)36-30-26-25-28-32(35)34(38)39-31-27-23-21-12-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,36,37)/t32-/m0/s1
InChIKeyROCHUMMJOBZGEU-YTTGMZPUSA-N
MW552.93 g/mol
LogP9.55
Rot. Bonds31

About decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate

decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate (PubChem CID 54276996) has the molecular formula C34H68N2O3 and a molecular weight of 552.93 g/mol. Its IUPAC name is decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate.

Molecular Properties

Compound Namedecyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
PubChem CID54276996
Molecular FormulaC34H68N2O3
Molecular Weight552.93 g/mol
Exact Mass552.52
IUPAC Namedecyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OCCCCCCCCCC
InChIInChI=1S/C34H68N2O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-29-33(37)36-30-26-25-28-32(35)34(38)39-31-27-23-21-12-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,36,37)/t32-/m0/s1
InChIKeyROCHUMMJOBZGEU-YTTGMZPUSA-N
XLogP9.55
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 59.55
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

2-trimethylsilylethyl 2-amino-6-[[(E)-hexadec-8-enoyl]amino]hexanoate
CID 88536969
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
dodecyl 2-aminododecanoate
CID 175586127
decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
CID 12983000
5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate
CID 90027957
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
hexadecyl (2S)-2-aminohexanoate
CID 10808138
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188
N-hexadecylhexanamide
CID 4953738

Frequently Asked Questions

What is the IUPAC name of decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate?
The IUPAC name of decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate (CID 54276996) is decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate.
What is the SMILES notation for decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate?
The canonical SMILES for decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate is CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OCCCCCCCCCC.
What is the InChIKey of decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate?
The InChIKey is ROCHUMMJOBZGEU-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H68N2O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-29-33(37)36-30-26-25-28-32(35)34(38)39-31-27-23-21-12-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,36,37)/t32-/m0/s1.
What are the key properties of decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate?
decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate has a molecular weight of 552.93 g/mol, XLogP of 9.55, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate is sourced from PubChem (CID 54276996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).