methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride

C13H27ClN2O3 — CID 139747239

IUPACmethyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
SMILESCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC.Cl
InChIInChI=1S/C13H26N2O3.ClH/c1-3-4-5-9-12(16)15-11(13(17)18-2)8-6-7-10-14;/h11H,3-10,14H2,1-2H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyUGFKCPPDLSRJTG-MERQFXBCSA-N
MW294.82 g/mol
LogP1.78
Rot. Bonds10

About methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride

methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride (PubChem CID 139747239) has the molecular formula C13H27ClN2O3 and a molecular weight of 294.82 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
PubChem CID139747239
Molecular FormulaC13H27ClN2O3
Molecular Weight294.82 g/mol
Exact Mass294.17
IUPAC Namemethyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
SMILESCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC.Cl
InChIInChI=1S/C13H26N2O3.ClH/c1-3-4-5-9-12(16)15-11(13(17)18-2)8-6-7-10-14;/h11H,3-10,14H2,1-2H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyUGFKCPPDLSRJTG-MERQFXBCSA-N
XLogP1.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 51.78
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-(icosanoylamino)hexanoate
CID 139764114
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
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
(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
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride?
The IUPAC name of methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride (CID 139747239) is methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride?
The canonical SMILES for methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride is CCCCCC(=O)N[C@@H](CCCCN)C(=O)OC.Cl.
What is the InChIKey of methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride?
The InChIKey is UGFKCPPDLSRJTG-MERQFXBCSA-N. The full InChI is InChI=1S/C13H26N2O3.ClH/c1-3-4-5-9-12(16)15-11(13(17)18-2)8-6-7-10-14;/h11H,3-10,14H2,1-2H3,(H,15,16);1H/t11-;/m0./s1.
What are the key properties of methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride?
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride has a molecular weight of 294.82 g/mol, XLogP of 1.78, 10 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-(hexanoylamino)hexanoate;hydrochloride is sourced from PubChem (CID 139747239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).