2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid

C24H44N2O6 — CID 19347828

IUPAC2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid
SMILESCC(C)CCCCCC(=O)N(CCN(CC(=O)O)C(=O)CCCCCC(C)C)CC(=O)O
InChIInChI=1S/C24H44N2O6/c1-19(2)11-7-5-9-13-21(27)25(17-23(29)30)15-16-26(18-24(31)32)22(28)14-10-6-8-12-20(3)4/h19-20H,5-18H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyUNPHLCMVBBGPKC-UHFFFAOYSA-N
MW456.62 g/mol
LogP4.03
Rot. Bonds19

About 2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid

2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid (PubChem CID 19347828) has the molecular formula C24H44N2O6 and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid
PubChem CID19347828
Molecular FormulaC24H44N2O6
Molecular Weight456.62 g/mol
Exact Mass456.32
IUPAC Name2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid
SMILESCC(C)CCCCCC(=O)N(CCN(CC(=O)O)C(=O)CCCCCC(C)C)CC(=O)O
InChIInChI=1S/C24H44N2O6/c1-19(2)11-7-5-9-13-21(27)25(17-23(29)30)15-16-26(18-24(31)32)22(28)14-10-6-8-12-20(3)4/h19-20H,5-18H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyUNPHLCMVBBGPKC-UHFFFAOYSA-N
XLogP4.03
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Stearoyl Sarcosine
CID 67339
Myristoyl Sarcosine
CID 104234
Palmitoyl sarcosine
CID 192766
Lauroyl ethylenediamine triacetic acid
CID 9802008
Glycine, N-[2-[bis(carboxymethyl)amino]ethyl]-N-(1-oxododecyl)-, sodium salt (1:3)
CID 15775277
Disodium N-(carboxymethyl)-N-(2-((2-hydroxyethyl)(1-oxooctadecyl)amino)ethyl)glycinate
CID 44152807
Glycine, N-(2-(bis(carboxymethyl)amino)ethyl)-N-(1-oxododecyl)-, sodium salt (1:?)
CID 44151922
Acetyl carboxymethyl lauroyl glycine
CID 77405
Glycine, N,N'-(1,9-dioxo-1,9-nonanediyl)bis-, diethyl ester
CID 3064644
Glycine, N,N'-(1,10-dioxo-1,10-decanediyl)bis-, diethyl ester
CID 3064645
Acetyl carboxymethyl palmitoyl glycine
CID 71587150
N-(15-methyl-hexadecanoyl) glycine
CID 138454225

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid (CID 19347828) is 2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid is CC(C)CCCCCC(=O)N(CCN(CC(=O)O)C(=O)CCCCCC(C)C)CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid?
The InChIKey is UNPHLCMVBBGPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O6/c1-19(2)11-7-5-9-13-21(27)25(17-23(29)30)15-16-26(18-24(31)32)22(28)14-10-6-8-12-20(3)4/h19-20H,5-18H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid?
2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid has a molecular weight of 456.62 g/mol, XLogP of 4.03, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid is sourced from PubChem (CID 19347828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).