2-[di(heptadecan-2-yl)amino]acetic acid

C36H73NO2 — CID 87864248

IUPAC2-[di(heptadecan-2-yl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCC(C)N(CC(=O)O)C(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(3)37(33-36(38)39)35(4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34-35H,5-33H2,1-4H3,(H,38,39)
InChIKeyNBGFFXAGEFGMOF-UHFFFAOYSA-N
MW551.99 g/mol
LogP12.11
Rot. Bonds32

About 2-[di(heptadecan-2-yl)amino]acetic acid

2-[di(heptadecan-2-yl)amino]acetic acid (PubChem CID 87864248) has the molecular formula C36H73NO2 and a molecular weight of 551.99 g/mol. Its IUPAC name is 2-[di(heptadecan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[di(heptadecan-2-yl)amino]acetic acid
PubChem CID87864248
Molecular FormulaC36H73NO2
Molecular Weight551.99 g/mol
Exact Mass551.56
IUPAC Name2-[di(heptadecan-2-yl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCC(C)N(CC(=O)O)C(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(3)37(33-36(38)39)35(4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34-35H,5-33H2,1-4H3,(H,38,39)
InChIKeyNBGFFXAGEFGMOF-UHFFFAOYSA-N
XLogP12.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.99
LogP ≤ 512.11
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-[bis[1-(tridecylamino)ethyl]amino]acetic acid
CID 101326174
2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid
CID 107426142
N-nonan-2-yl-N-propylnonan-2-amine
CID 134607063
(3S)-3-methylhexadecanoic acid
CID 54227409
3-methylnonadecanoic acid
CID 13392624
2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid
CID 87750721
2-[fluoro(2-hexyldecyl)amino]acetic acid
CID 172615987
heptane;2-methylheptadecanoic acid
CID 175511035
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
4-methyltetradecanoic acid
CID 23454322

Frequently Asked Questions

What is the IUPAC name of 2-[di(heptadecan-2-yl)amino]acetic acid?
The IUPAC name of 2-[di(heptadecan-2-yl)amino]acetic acid (CID 87864248) is 2-[di(heptadecan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[di(heptadecan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[di(heptadecan-2-yl)amino]acetic acid is CCCCCCCCCCCCCCCC(C)N(CC(=O)O)C(C)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[di(heptadecan-2-yl)amino]acetic acid?
The InChIKey is NBGFFXAGEFGMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(3)37(33-36(38)39)35(4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34-35H,5-33H2,1-4H3,(H,38,39).
What are the key properties of 2-[di(heptadecan-2-yl)amino]acetic acid?
2-[di(heptadecan-2-yl)amino]acetic acid has a molecular weight of 551.99 g/mol, XLogP of 12.11, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(heptadecan-2-yl)amino]acetic acid is sourced from PubChem (CID 87864248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).