methyl 6-amino-2-(tridecanoylamino)hexanoate

C20H40N2O3 — CID 19368986

IUPACmethyl 6-amino-2-(tridecanoylamino)hexanoate
SMILESCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)OC
InChIInChI=1S/C20H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25-2)15-13-14-17-21/h18H,3-17,21H2,1-2H3,(H,22,23)
InChIKeySTJITSZJAFEBSS-UHFFFAOYSA-N
MW356.55 g/mol
LogP4.08
Rot. Bonds17

About methyl 6-amino-2-(tridecanoylamino)hexanoate

methyl 6-amino-2-(tridecanoylamino)hexanoate (PubChem CID 19368986) has the molecular formula C20H40N2O3 and a molecular weight of 356.55 g/mol. Its IUPAC name is methyl 6-amino-2-(tridecanoylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-(tridecanoylamino)hexanoate
PubChem CID19368986
Molecular FormulaC20H40N2O3
Molecular Weight356.55 g/mol
Exact Mass356.30
IUPAC Namemethyl 6-amino-2-(tridecanoylamino)hexanoate
SMILESCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)OC
InChIInChI=1S/C20H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25-2)15-13-14-17-21/h18H,3-17,21H2,1-2H3,(H,22,23)
InChIKeySTJITSZJAFEBSS-UHFFFAOYSA-N
XLogP4.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.08
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 (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
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 6-amino-2-(tridecanoylamino)hexanoate?
The IUPAC name of methyl 6-amino-2-(tridecanoylamino)hexanoate (CID 19368986) is methyl 6-amino-2-(tridecanoylamino)hexanoate.
What is the SMILES notation for methyl 6-amino-2-(tridecanoylamino)hexanoate?
The canonical SMILES for methyl 6-amino-2-(tridecanoylamino)hexanoate is CCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)OC.
What is the InChIKey of methyl 6-amino-2-(tridecanoylamino)hexanoate?
The InChIKey is STJITSZJAFEBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25-2)15-13-14-17-21/h18H,3-17,21H2,1-2H3,(H,22,23).
What are the key properties of methyl 6-amino-2-(tridecanoylamino)hexanoate?
methyl 6-amino-2-(tridecanoylamino)hexanoate has a molecular weight of 356.55 g/mol, XLogP of 4.08, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(tridecanoylamino)hexanoate is sourced from PubChem (CID 19368986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).