2-(3,3,3-trihexoxypropylamino)acetic acid

C23H47NO5 — CID 139977218

IUPAC2-(3,3,3-trihexoxypropylamino)acetic acid
SMILESCCCCCCOC(CCNCC(=O)O)(OCCCCCC)OCCCCCC
InChIInChI=1S/C23H47NO5/c1-4-7-10-13-18-27-23(16-17-24-21-22(25)26,28-19-14-11-8-5-2)29-20-15-12-9-6-3/h24H,4-21H2,1-3H3,(H,25,26)
InChIKeyLVYQJKDKXHQASB-UHFFFAOYSA-N
MW417.63 g/mol
LogP5.50
Rot. Bonds23

About 2-(3,3,3-trihexoxypropylamino)acetic acid

2-(3,3,3-trihexoxypropylamino)acetic acid (PubChem CID 139977218) has the molecular formula C23H47NO5 and a molecular weight of 417.63 g/mol. Its IUPAC name is 2-(3,3,3-trihexoxypropylamino)acetic acid.

Molecular Properties

Compound Name2-(3,3,3-trihexoxypropylamino)acetic acid
PubChem CID139977218
Molecular FormulaC23H47NO5
Molecular Weight417.63 g/mol
Exact Mass417.35
IUPAC Name2-(3,3,3-trihexoxypropylamino)acetic acid
SMILESCCCCCCOC(CCNCC(=O)O)(OCCCCCC)OCCCCCC
InChIInChI=1S/C23H47NO5/c1-4-7-10-13-18-27-23(16-17-24-21-22(25)26,28-19-14-11-8-5-2)29-20-15-12-9-6-3/h24H,4-21H2,1-3H3,(H,25,26)
InChIKeyLVYQJKDKXHQASB-UHFFFAOYSA-N
XLogP5.50
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(tetradecylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]acetic acid
CID 175074033
sodium;2-(hexadecylamino)acetic acid;hydride
CID 174739572
2-[2-[2-(hexadecylamino)ethylamino]ethylamino]acetic acid
CID 10091506
6-(decylamino)-4,4-dimethylhexanoic acid
CID 65289065
4,4-dimethyl-6-(nonylamino)hexanoic acid
CID 65287173
2-(2-octanoyloxyethylamino)acetic acid
CID 155435320
2-(2-butoxyethylamino)acetic acid
CID 61170119
2-hexoxy-2-octylbutanedioic acid
CID 54422145
1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane
CID 141003056
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid
CID 71593431

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trihexoxypropylamino)acetic acid?
The IUPAC name of 2-(3,3,3-trihexoxypropylamino)acetic acid (CID 139977218) is 2-(3,3,3-trihexoxypropylamino)acetic acid.
What is the SMILES notation for 2-(3,3,3-trihexoxypropylamino)acetic acid?
The canonical SMILES for 2-(3,3,3-trihexoxypropylamino)acetic acid is CCCCCCOC(CCNCC(=O)O)(OCCCCCC)OCCCCCC.
What is the InChIKey of 2-(3,3,3-trihexoxypropylamino)acetic acid?
The InChIKey is LVYQJKDKXHQASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO5/c1-4-7-10-13-18-27-23(16-17-24-21-22(25)26,28-19-14-11-8-5-2)29-20-15-12-9-6-3/h24H,4-21H2,1-3H3,(H,25,26).
What are the key properties of 2-(3,3,3-trihexoxypropylamino)acetic acid?
2-(3,3,3-trihexoxypropylamino)acetic acid has a molecular weight of 417.63 g/mol, XLogP of 5.50, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trihexoxypropylamino)acetic acid is sourced from PubChem (CID 139977218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).