3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid

C21H38N2O7 — CID 19347829

IUPAC3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid
SMILESCCCCCCCCCC(=O)N(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C21H38N2O7/c1-2-3-4-5-6-7-8-9-18(24)23(15-12-21(29)30)17-16-22(13-10-19(25)26)14-11-20(27)28/h2-17H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyPADMSUKHCPXQOG-UHFFFAOYSA-N
MW430.54 g/mol
LogP2.68
Rot. Bonds20

About 3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid

3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid (PubChem CID 19347829) has the molecular formula C21H38N2O7 and a molecular weight of 430.54 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid
PubChem CID19347829
Molecular FormulaC21H38N2O7
Molecular Weight430.54 g/mol
Exact Mass430.27
IUPAC Name3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid
SMILESCCCCCCCCCC(=O)N(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C21H38N2O7/c1-2-3-4-5-6-7-8-9-18(24)23(15-12-21(29)30)17-16-22(13-10-19(25)26)14-11-20(27)28/h2-17H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyPADMSUKHCPXQOG-UHFFFAOYSA-N
XLogP2.68
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid 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

3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
sodium;3-[dodecanoyl(2-hydroxyethyl)amino]propanoic acid;hydride
CID 174049778
3-[decanoyl(2-oxoundecyl)amino]propanoic acid
CID 139936744
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid
CID 21328693
N,N-di(nonyl)octanamide
CID 533141
N,N-dipropylnonadecanamide
CID 12960009
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
6-[butanoyl(2-carboxyethyl)amino]hexanoic acid
CID 82323403
3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid
CID 82323396

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid (CID 19347829) is 3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid is CCCCCCCCCC(=O)N(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid?
The InChIKey is PADMSUKHCPXQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O7/c1-2-3-4-5-6-7-8-9-18(24)23(15-12-21(29)30)17-16-22(13-10-19(25)26)14-11-20(27)28/h2-17H2,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid?
3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid has a molecular weight of 430.54 g/mol, XLogP of 2.68, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 19347829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).