dimethyl 2-(hexadecanoylamino)pentanedioate

C23H43NO5 — CID 23539986

IUPACdimethyl 2-(hexadecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C23H43NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(27)29-3)18-19-22(26)28-2/h20H,4-19H2,1-3H3,(H,24,25)
InChIKeyRIYPAGIWQLDALV-UHFFFAOYSA-N
MW413.60 g/mol
LogP5.08
Rot. Bonds19

About dimethyl 2-(hexadecanoylamino)pentanedioate

dimethyl 2-(hexadecanoylamino)pentanedioate (PubChem CID 23539986) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is dimethyl 2-(hexadecanoylamino)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(hexadecanoylamino)pentanedioate
PubChem CID23539986
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Namedimethyl 2-(hexadecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C23H43NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(27)29-3)18-19-22(26)28-2/h20H,4-19H2,1-3H3,(H,24,25)
InChIKeyRIYPAGIWQLDALV-UHFFFAOYSA-N
XLogP5.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl 2-(hexadecanoylamino)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
CID 59384171
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
5-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284964
5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284939

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(hexadecanoylamino)pentanedioate?
The IUPAC name of dimethyl 2-(hexadecanoylamino)pentanedioate (CID 23539986) is dimethyl 2-(hexadecanoylamino)pentanedioate.
What is the SMILES notation for dimethyl 2-(hexadecanoylamino)pentanedioate?
The canonical SMILES for dimethyl 2-(hexadecanoylamino)pentanedioate is CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(hexadecanoylamino)pentanedioate?
The InChIKey is RIYPAGIWQLDALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(27)29-3)18-19-22(26)28-2/h20H,4-19H2,1-3H3,(H,24,25).
What are the key properties of dimethyl 2-(hexadecanoylamino)pentanedioate?
dimethyl 2-(hexadecanoylamino)pentanedioate has a molecular weight of 413.60 g/mol, XLogP of 5.08, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(hexadecanoylamino)pentanedioate is sourced from PubChem (CID 23539986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).