2-[carboxylatomethyl(hexadecyl)amino]acetate

C20H37NO4-2 — CID 59297428

IUPAC2-[carboxylatomethyl(hexadecyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCN(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(17-19(22)23)18-20(24)25/h2-18H2,1H3,(H,22,23)(H,24,25)/p-2
InChIKeyAFPRBBQKUYJMJD-UHFFFAOYSA-L
MW355.52 g/mol
LogP2.27
Rot. Bonds19

About 2-[carboxylatomethyl(hexadecyl)amino]acetate

2-[carboxylatomethyl(hexadecyl)amino]acetate (PubChem CID 59297428) has the molecular formula C20H37NO4-2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 2-[carboxylatomethyl(hexadecyl)amino]acetate.

Molecular Properties

Compound Name2-[carboxylatomethyl(hexadecyl)amino]acetate
PubChem CID59297428
Molecular FormulaC20H37NO4-2
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Name2-[carboxylatomethyl(hexadecyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCN(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(17-19(22)23)18-20(24)25/h2-18H2,1H3,(H,22,23)(H,24,25)/p-2
InChIKeyAFPRBBQKUYJMJD-UHFFFAOYSA-L
XLogP2.27
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-(dioctadecylamino)acetate
CID 101313636
potassium 2-[di(tridecyl)amino]acetate
CID 101313616
lithium 2-[di(tridecyl)amino]acetate
CID 101313614
lithium 2-[di(tetradecyl)amino]acetate
CID 101313618
disodium bis(2-[dodecyl(propyl)amino]acetate)
CID 173116471
disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
CID 71430810
sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate
CID 141011992
sodium 2-[bis[(E)-undec-5-enyl]amino]acetate
CID 101275676
disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate
CID 87220326
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
lithium 2-[bis[(E)-undec-4-enyl]amino]acetate
CID 101275531
calcium bis(5-(dioctadecylamino)pentanoate)
CID 101314258

Frequently Asked Questions

What is the IUPAC name of 2-[carboxylatomethyl(hexadecyl)amino]acetate?
The IUPAC name of 2-[carboxylatomethyl(hexadecyl)amino]acetate (CID 59297428) is 2-[carboxylatomethyl(hexadecyl)amino]acetate.
What is the SMILES notation for 2-[carboxylatomethyl(hexadecyl)amino]acetate?
The canonical SMILES for 2-[carboxylatomethyl(hexadecyl)amino]acetate is CCCCCCCCCCCCCCCCN(CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[carboxylatomethyl(hexadecyl)amino]acetate?
The InChIKey is AFPRBBQKUYJMJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(17-19(22)23)18-20(24)25/h2-18H2,1H3,(H,22,23)(H,24,25)/p-2.
What are the key properties of 2-[carboxylatomethyl(hexadecyl)amino]acetate?
2-[carboxylatomethyl(hexadecyl)amino]acetate has a molecular weight of 355.52 g/mol, XLogP of 2.27, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxylatomethyl(hexadecyl)amino]acetate is sourced from PubChem (CID 59297428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).