2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid

C21H41N3O4 — CID 90973435

IUPAC2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid
SMILESCCNC(=O)NCCCCCCCCCCCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C21H41N3O4/c1-2-22-21(28)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(25)24-18-20(26)27/h2-18H2,1H3,(H,24,25)(H,26,27)(H2,22,23,28)
InChIKeyJNMJGCZXKGFNCB-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.97
Rot. Bonds19

About 2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid

2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid (PubChem CID 90973435) has the molecular formula C21H41N3O4 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid.

Molecular Properties

Compound Name2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid
PubChem CID90973435
Molecular FormulaC21H41N3O4
Molecular Weight399.58 g/mol
Exact Mass399.31
IUPAC Name2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid
SMILESCCNC(=O)NCCCCCCCCCCCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C21H41N3O4/c1-2-22-21(28)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(25)24-18-20(26)27/h2-18H2,1H3,(H,24,25)(H,26,27)(H2,22,23,28)
InChIKeyJNMJGCZXKGFNCB-UHFFFAOYSA-N
XLogP3.97
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[5-(ethylcarbamoylamino)pentyl]urea
CID 131888361
2-[[7-(carboxymethylamino)-7-oxoheptanoyl]amino]acetic acid
CID 15168777
2-[4-(octanoylamino)butanoylamino]acetic acid
CID 170428184
sodium 2-[[(Z)-16-(ethylcarbamoylamino)hexadec-11-enoyl]amino]acetate
CID 46830056
4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid
CID 144662946
2-(heptylcarbamoylamino)acetic acid
CID 43129060
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
2-[[2-[(5-amino-5-oxopentyl)carbamoylamino]acetyl]amino]acetic acid
CID 114162453
2-[[12-(methylamino)-12-oxododecanoyl]amino]acetic acid
CID 163272447
20-(ethylamino)-20-oxoicosanoic acid
CID 59533791
2-[[10-(butylamino)-10-oxodecyl]amino]acetic acid
CID 175230910

Frequently Asked Questions

What is the IUPAC name of 2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid?
The IUPAC name of 2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid (CID 90973435) is 2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid.
What is the SMILES notation for 2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid?
The canonical SMILES for 2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid is CCNC(=O)NCCCCCCCCCCCCCCCC(=O)NCC(=O)O.
What is the InChIKey of 2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid?
The InChIKey is JNMJGCZXKGFNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O4/c1-2-22-21(28)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(25)24-18-20(26)27/h2-18H2,1H3,(H,24,25)(H,26,27)(H2,22,23,28).
What are the key properties of 2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid?
2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid has a molecular weight of 399.58 g/mol, XLogP of 3.97, 19 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid is sourced from PubChem (CID 90973435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).