methyl (2S)-6-amino-2-(icosanoylamino)hexanoate

C27H54N2O3 — CID 139764114

IUPACmethyl (2S)-6-amino-2-(icosanoylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C27H54N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(30)29-25(27(31)32-2)22-20-21-24-28/h25H,3-24,28H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyIZNZXTRIJHKWTI-VWLOTQADSA-N
MW454.74 g/mol
LogP6.81
Rot. Bonds24

About methyl (2S)-6-amino-2-(icosanoylamino)hexanoate

methyl (2S)-6-amino-2-(icosanoylamino)hexanoate (PubChem CID 139764114) has the molecular formula C27H54N2O3 and a molecular weight of 454.74 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-(icosanoylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-(icosanoylamino)hexanoate
PubChem CID139764114
Molecular FormulaC27H54N2O3
Molecular Weight454.74 g/mol
Exact Mass454.41
IUPAC Namemethyl (2S)-6-amino-2-(icosanoylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C27H54N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(30)29-25(27(31)32-2)22-20-21-24-28/h25H,3-24,28H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyIZNZXTRIJHKWTI-VWLOTQADSA-N
XLogP6.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 56.81
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

methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
CID 20606573
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
(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
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
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 methyl (2S)-6-amino-2-(icosanoylamino)hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-(icosanoylamino)hexanoate (CID 139764114) is methyl (2S)-6-amino-2-(icosanoylamino)hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-(icosanoylamino)hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-(icosanoylamino)hexanoate is CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC.
What is the InChIKey of methyl (2S)-6-amino-2-(icosanoylamino)hexanoate?
The InChIKey is IZNZXTRIJHKWTI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H54N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(30)29-25(27(31)32-2)22-20-21-24-28/h25H,3-24,28H2,1-2H3,(H,29,30)/t25-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-(icosanoylamino)hexanoate?
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate has a molecular weight of 454.74 g/mol, XLogP of 6.81, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-(icosanoylamino)hexanoate is sourced from PubChem (CID 139764114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).