ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate

C22H44N2O3 — CID 87749566

IUPACethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OCC
InChIInChI=1S/C22H44N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20(17-15-16-19-23)22(26)27-4-2/h20H,3-19,23H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeySAQOJQNNDYFHCF-FQEVSTJZSA-N
MW384.61 g/mol
LogP4.86
Rot. Bonds19

About ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate

ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate (PubChem CID 87749566) has the molecular formula C22H44N2O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
PubChem CID87749566
Molecular FormulaC22H44N2O3
Molecular Weight384.61 g/mol
Exact Mass384.34
IUPAC Nameethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OCC
InChIInChI=1S/C22H44N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20(17-15-16-19-23)22(26)27-4-2/h20H,3-19,23H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeySAQOJQNNDYFHCF-FQEVSTJZSA-N
XLogP4.86
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 54.86
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

propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
CID 20606573
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate
CID 126551698
N-(6-aminohexan-2-yl)octanamide
CID 123172105
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate?
The IUPAC name of ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate (CID 87749566) is ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate.
What is the SMILES notation for ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate?
The canonical SMILES for ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate is CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OCC.
What is the InChIKey of ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate?
The InChIKey is SAQOJQNNDYFHCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H44N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20(17-15-16-19-23)22(26)27-4-2/h20H,3-19,23H2,1-2H3,(H,24,25)/t20-/m0/s1.
What are the key properties of ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate?
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate has a molecular weight of 384.61 g/mol, XLogP of 4.86, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate is sourced from PubChem (CID 87749566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).