2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid

C22H42N2O6 — CID 19746994

IUPAC2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid
SMILESCCCCCCCCCCCC(=O)N(CCO)CCN(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C22H42N2O6/c1-4-5-6-7-8-9-10-11-12-13-20(26)23(16-17-25)14-15-24(18(2)21(27)28)19(3)22(29)30/h18-19,25H,4-17H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXOJZSBNUBOUUOG-UHFFFAOYSA-N
MW430.59 g/mol
LogP2.98
Rot. Bonds19

About 2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid

2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid (PubChem CID 19746994) has the molecular formula C22H42N2O6 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid
PubChem CID19746994
Molecular FormulaC22H42N2O6
Molecular Weight430.59 g/mol
Exact Mass430.30
IUPAC Name2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid
SMILESCCCCCCCCCCCC(=O)N(CCO)CCN(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C22H42N2O6/c1-4-5-6-7-8-9-10-11-12-13-20(26)23(16-17-25)14-15-24(18(2)21(27)28)19(3)22(29)30/h18-19,25H,4-17H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXOJZSBNUBOUUOG-UHFFFAOYSA-N
XLogP2.98
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-hydroxyethyl(tetradecanoyl)amino]propanoic acid
CID 54563283
3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide
CID 18787706
N-(2-hydroxyethyl)-N-(2-hydroxypropyl)dodecanamide
CID 152732092
sodium;3-[dodecanoyl(2-hydroxyethyl)amino]propanoic acid;hydride
CID 174049778
N,N-bis(3-hydroxypropyl)icosanamide
CID 102118836
5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 4249271
N-(3-aminopropyl)-N-(2-hydroxyethyl)octanamide
CID 135358896
5-[dodecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 3327621
N,N-bis(2-hydroxyethyl)dodecanamide;2-(2-hydroxyethylamino)ethanol
CID 56843583
N,N-dipropylnonadecanamide
CID 12960009
N,N,N',N'-tetraoctylhexanediamide
CID 18938545

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid?
The IUPAC name of 2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid (CID 19746994) is 2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid?
The canonical SMILES for 2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid is CCCCCCCCCCCC(=O)N(CCO)CCN(C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid?
The InChIKey is XOJZSBNUBOUUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O6/c1-4-5-6-7-8-9-10-11-12-13-20(26)23(16-17-25)14-15-24(18(2)21(27)28)19(3)22(29)30/h18-19,25H,4-17H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid?
2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid has a molecular weight of 430.59 g/mol, XLogP of 2.98, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 19746994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).