(2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate

C34H66N2O5 — CID 87652611

IUPAC(2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate
SMILESCCCCCCCCCCCCN(C(=O)C[N+](C)(C)C)[C@@](CCCCCCCCCCCC)(CCC(=O)O)C(=O)[O-]
InChIInChI=1S/C34H66N2O5/c1-6-8-10-12-14-16-18-20-22-24-27-34(33(40)41,28-26-32(38)39)35(31(37)30-36(3,4)5)29-25-23-21-19-17-15-13-11-9-7-2/h6-30H2,1-5H3,(H-,38,39,40,41)/t34-/m0/s1
InChIKeyXEMQOSAADIAHGQ-UMSFTDKQSA-N
MW582.91 g/mol
LogP7.11
Rot. Bonds29

About (2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate

(2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate (PubChem CID 87652611) has the molecular formula C34H66N2O5 and a molecular weight of 582.91 g/mol. Its IUPAC name is (2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate.

Molecular Properties

Compound Name(2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate
PubChem CID87652611
Molecular FormulaC34H66N2O5
Molecular Weight582.91 g/mol
Exact Mass582.50
IUPAC Name(2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate
SMILESCCCCCCCCCCCCN(C(=O)C[N+](C)(C)C)[C@@](CCCCCCCCCCCC)(CCC(=O)O)C(=O)[O-]
InChIInChI=1S/C34H66N2O5/c1-6-8-10-12-14-16-18-20-22-24-27-34(33(40)41,28-26-32(38)39)35(31(37)30-36(3,4)5)29-25-23-21-19-17-15-13-11-9-7-2/h6-30H2,1-5H3,(H-,38,39,40,41)/t34-/m0/s1
InChIKeyXEMQOSAADIAHGQ-UMSFTDKQSA-N
XLogP7.11
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate
CID 87651475
(2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid
CID 175329642
(2S)-2-(didodecylamino)-2-octylpentanedioic acid
CID 175737801
[2-[2-hydroxyethyl-[15-(hydroxymethyl)nonacosan-15-yl]amino]-2-oxoethyl]-trimethylazanium chloride
CID 175929673
2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate
CID 129115106
carboxymethyl(trimethyl)azanium;hexadecanoate
CID 127262286
calcium 2,2-didodecylpropanedioate
CID 153423845
calcium;nonadecanoic acid;carbonate
CID 174780651
CID 155195867
CID 155195867
10-[methyl(pentyl)amino]-10-oxodecanoic acid
CID 143390074
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate?
The IUPAC name of (2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate (CID 87652611) is (2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate.
What is the SMILES notation for (2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate?
The canonical SMILES for (2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate is CCCCCCCCCCCCN(C(=O)C[N+](C)(C)C)[C@@](CCCCCCCCCCCC)(CCC(=O)O)C(=O)[O-].
What is the InChIKey of (2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate?
The InChIKey is XEMQOSAADIAHGQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H66N2O5/c1-6-8-10-12-14-16-18-20-22-24-27-34(33(40)41,28-26-32(38)39)35(31(37)30-36(3,4)5)29-25-23-21-19-17-15-13-11-9-7-2/h6-30H2,1-5H3,(H-,38,39,40,41)/t34-/m0/s1.
What are the key properties of (2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate?
(2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate has a molecular weight of 582.91 g/mol, XLogP of 7.11, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate is sourced from PubChem (CID 87652611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).