2-[hexadecyl(nonanoyl)amino]acetic acid

C27H53NO3 — CID 138918698

IUPAC2-[hexadecyl(nonanoyl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCCN(CC(=O)O)C(=O)CCCCCCCC
InChIInChI=1S/C27H53NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-28(25-27(30)31)26(29)23-21-19-10-8-6-4-2/h3-25H2,1-2H3,(H,30,31)
InChIKeyRRIMMOWAAYFSGW-UHFFFAOYSA-N
MW439.73 g/mol
LogP8.13
Rot. Bonds24

About 2-[hexadecyl(nonanoyl)amino]acetic acid

2-[hexadecyl(nonanoyl)amino]acetic acid (PubChem CID 138918698) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is 2-[hexadecyl(nonanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[hexadecyl(nonanoyl)amino]acetic acid
PubChem CID138918698
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC Name2-[hexadecyl(nonanoyl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCCN(CC(=O)O)C(=O)CCCCCCCC
InChIInChI=1S/C27H53NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-28(25-27(30)31)26(29)23-21-19-10-8-6-4-2/h3-25H2,1-2H3,(H,30,31)
InChIKeyRRIMMOWAAYFSGW-UHFFFAOYSA-N
XLogP8.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[octadecanoyl(pentyl)amino]acetic acid
CID 175340865
2-[butyl(octadecanoyl)amino]acetic acid
CID 175340712
2-[propyl(tridecanoyl)amino]acetic acid
CID 139609682
2-[carboxymethyl(octadecanoyl)amino]acetic acid
CID 13060866
azane;2-[carboxymethyl(dodecanoyl)amino]acetic acid
CID 173442043
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642
N,N-di(nonyl)octanamide
CID 533141
N,N-dioctyltetradecanamide
CID 169083302
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N-butyl-N-octyldecanamide
CID 18913402
N,N-di(undecyl)pentanamide
CID 532896

Frequently Asked Questions

What is the IUPAC name of 2-[hexadecyl(nonanoyl)amino]acetic acid?
The IUPAC name of 2-[hexadecyl(nonanoyl)amino]acetic acid (CID 138918698) is 2-[hexadecyl(nonanoyl)amino]acetic acid.
What is the SMILES notation for 2-[hexadecyl(nonanoyl)amino]acetic acid?
The canonical SMILES for 2-[hexadecyl(nonanoyl)amino]acetic acid is CCCCCCCCCCCCCCCCN(CC(=O)O)C(=O)CCCCCCCC.
What is the InChIKey of 2-[hexadecyl(nonanoyl)amino]acetic acid?
The InChIKey is RRIMMOWAAYFSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-28(25-27(30)31)26(29)23-21-19-10-8-6-4-2/h3-25H2,1-2H3,(H,30,31).
What are the key properties of 2-[hexadecyl(nonanoyl)amino]acetic acid?
2-[hexadecyl(nonanoyl)amino]acetic acid has a molecular weight of 439.73 g/mol, XLogP of 8.13, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexadecyl(nonanoyl)amino]acetic acid is sourced from PubChem (CID 138918698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).