2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid

C24H49N3O3 — CID 171721073

IUPAC2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid
SMILESCCCCCCCCCCCCCCCCNC(=O)CN(C)CCN(C)CC(=O)O
InChIInChI=1S/C24H49N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23(28)21-26(2)19-20-27(3)22-24(29)30/h4-22H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyQWGMNPZMMBNMLR-UHFFFAOYSA-N
MW427.67 g/mol
LogP4.53
Rot. Bonds22

About 2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid

2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid (PubChem CID 171721073) has the molecular formula C24H49N3O3 and a molecular weight of 427.67 g/mol. Its IUPAC name is 2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid
PubChem CID171721073
Molecular FormulaC24H49N3O3
Molecular Weight427.67 g/mol
Exact Mass427.38
IUPAC Name2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid
SMILESCCCCCCCCCCCCCCCCNC(=O)CN(C)CCN(C)CC(=O)O
InChIInChI=1S/C24H49N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23(28)21-26(2)19-20-27(3)22-24(29)30/h4-22H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyQWGMNPZMMBNMLR-UHFFFAOYSA-N
XLogP4.53
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.67
LogP ≤ 54.53
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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid
CID 88945107
2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid
CID 154414053
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
2-[hexyl(methyl)amino]acetic acid
CID 10197909
2-(dimethylamino)-N-octadecylacetamide;ethane
CID 90860669
N-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethyl]-3-[2-[[3-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanamide
CID 170086567
calcium;2-[dodecyl(methyl)amino]acetic acid;hydride
CID 173195427
2-[methyl(pentadecylcarbamoyl)amino]acetic acid
CID 20527934
2-[acetyl(methyl)amino]-N-dodecylacetamide
CID 154143762
2-[acetyl(methyl)amino]-N-hexylacetamide
CID 71897485
3-[butyl(methyl)amino]-N-pentadecylpropanamide
CID 58040616
methyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62010683

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid (CID 171721073) is 2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid is CCCCCCCCCCCCCCCCNC(=O)CN(C)CCN(C)CC(=O)O.
What is the InChIKey of 2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid?
The InChIKey is QWGMNPZMMBNMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23(28)21-26(2)19-20-27(3)22-24(29)30/h4-22H2,1-3H3,(H,25,28)(H,29,30).
What are the key properties of 2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid?
2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid has a molecular weight of 427.67 g/mol, XLogP of 4.53, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid is sourced from PubChem (CID 171721073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).