3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid

C25H48N2O5 — CID 21328693

IUPAC3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid
SMILESCCCCCCCCCCCCC(=O)N(CCCCCCNCCC(=O)O)CCC(=O)O
InChIInChI=1S/C25H48N2O5/c1-2-3-4-5-6-7-8-9-10-13-16-23(28)27(22-18-25(31)32)21-15-12-11-14-19-26-20-17-24(29)30/h26H,2-22H2,1H3,(H,29,30)(H,31,32)
InChIKeyDWUZGDHFWZIEBQ-UHFFFAOYSA-N
MW456.67 g/mol
LogP5.23
Rot. Bonds24

About 3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid

3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid (PubChem CID 21328693) has the molecular formula C25H48N2O5 and a molecular weight of 456.67 g/mol. Its IUPAC name is 3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid.

Molecular Properties

Compound Name3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid
PubChem CID21328693
Molecular FormulaC25H48N2O5
Molecular Weight456.67 g/mol
Exact Mass456.36
IUPAC Name3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid
SMILESCCCCCCCCCCCCC(=O)N(CCCCCCNCCC(=O)O)CCC(=O)O
InChIInChI=1S/C25H48N2O5/c1-2-3-4-5-6-7-8-9-10-13-16-23(28)27(22-18-25(31)32)21-15-12-11-14-19-26-20-17-24(29)30/h26H,2-22H2,1H3,(H,29,30)(H,31,32)
InChIKeyDWUZGDHFWZIEBQ-UHFFFAOYSA-N
XLogP5.23
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-didecyl-8-(octylamino)octanamide
CID 172581253
4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide
CID 164875605
azane;3-(dodecylamino)propanoic acid
CID 174643455
3-[2-(nonylamino)ethylamino]propanoic acid
CID 102117285
N,N-dioctyltetradecanamide
CID 169083302
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
3-(pentylamino)propanoic acid
CID 28830294
3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
N,N-diethyl-3-(heptylamino)propanamide
CID 54936007
6-[butanoyl(2-carboxyethyl)amino]hexanoic acid
CID 82323403
sodium;hydride;3-(octylamino)propanoic acid
CID 175337848

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid?
The IUPAC name of 3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid (CID 21328693) is 3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid.
What is the SMILES notation for 3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid?
The canonical SMILES for 3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid is CCCCCCCCCCCCC(=O)N(CCCCCCNCCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid?
The InChIKey is DWUZGDHFWZIEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O5/c1-2-3-4-5-6-7-8-9-10-13-16-23(28)27(22-18-25(31)32)21-15-12-11-14-19-26-20-17-24(29)30/h26H,2-22H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid?
3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid has a molecular weight of 456.67 g/mol, XLogP of 5.23, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid is sourced from PubChem (CID 21328693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).