2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid

C24H48N2O3 — CID 154414053

IUPAC2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)CC(=O)O
InChIInChI=1S/C24H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(27)25-20-18-21-26(2)22-24(28)29/h3-22H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyZFOOXLADYUMAOE-UHFFFAOYSA-N
MW412.66 g/mol
LogP5.77
Rot. Bonds22

About 2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid

2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid (PubChem CID 154414053) has the molecular formula C24H48N2O3 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid
PubChem CID154414053
Molecular FormulaC24H48N2O3
Molecular Weight412.66 g/mol
Exact Mass412.37
IUPAC Name2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)CC(=O)O
InChIInChI=1S/C24H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(27)25-20-18-21-26(2)22-24(28)29/h3-22H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyZFOOXLADYUMAOE-UHFFFAOYSA-N
XLogP5.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid
CID 171721073
N-[3-[2-hydroxyethyl(methyl)amino]propyl]pentadecanamide
CID 102462917
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
N-[3-[benzyl(methyl)amino]propyl]octanamide
CID 173154177
N-[3-(dimethylamino)propyl]octadecanamide;hydrochloride
CID 3019212
2-[hexyl(methyl)amino]acetic acid
CID 10197909
CID 140756261
CID 140756261
3-[butyl(methyl)amino]-N-pentadecylpropanamide
CID 58040616
N-[3-[3-[bis[3-(tetradecanoylamino)propyl]amino]propyl-[3-(tetradecanoylamino)propyl]amino]propyl]tetradecanamide
CID 88929141
4-(tridecanoylamino)butanoic acid
CID 164851630
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
11-(dodecanoylamino)undecanoic acid
CID 4163254

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid (CID 154414053) is 2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid is CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid?
The InChIKey is ZFOOXLADYUMAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(27)25-20-18-21-26(2)22-24(28)29/h3-22H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid?
2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid has a molecular weight of 412.66 g/mol, XLogP of 5.77, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid is sourced from PubChem (CID 154414053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).