3-[bis(2-hydroxydecyl)amino]propanoic acid

C23H47NO4 — CID 164829125

IUPAC3-[bis(2-hydroxydecyl)amino]propanoic acid
SMILESCCCCCCCCC(O)CN(CCC(=O)O)CC(O)CCCCCCCC
InChIInChI=1S/C23H47NO4/c1-3-5-7-9-11-13-15-21(25)19-24(18-17-23(27)28)20-22(26)16-14-12-10-8-6-4-2/h21-22,25-26H,3-20H2,1-2H3,(H,27,28)
InChIKeyUWCPHNOKYGJKNA-UHFFFAOYSA-N
MW401.63 g/mol
LogP4.99
Rot. Bonds21

About 3-[bis(2-hydroxydecyl)amino]propanoic acid

3-[bis(2-hydroxydecyl)amino]propanoic acid (PubChem CID 164829125) has the molecular formula C23H47NO4 and a molecular weight of 401.63 g/mol. Its IUPAC name is 3-[bis(2-hydroxydecyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[bis(2-hydroxydecyl)amino]propanoic acid
PubChem CID164829125
Molecular FormulaC23H47NO4
Molecular Weight401.63 g/mol
Exact Mass401.35
IUPAC Name3-[bis(2-hydroxydecyl)amino]propanoic acid
SMILESCCCCCCCCC(O)CN(CCC(=O)O)CC(O)CCCCCCCC
InChIInChI=1S/C23H47NO4/c1-3-5-7-9-11-13-15-21(25)19-24(18-17-23(27)28)20-22(26)16-14-12-10-8-6-4-2/h21-22,25-26H,3-20H2,1-2H3,(H,27,28)
InChIKeyUWCPHNOKYGJKNA-UHFFFAOYSA-N
XLogP4.99
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
3-[2-hydroxyethyl-[(2R)-2-hydroxytetradecyl]amino]propanoic acid
CID 99119531
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide
CID 176935587
5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid
CID 176659192
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
CID 164846891
2-[2,2-dihydroxyethyl(2-hydroxytetradecyl)amino]acetic acid
CID 101465100
9-hydroxyhexacosanoic acid
CID 169277002
pentanoic acid;tetracosan-11-ol
CID 175196801
(7S)-7-hydroxyoctadecanoic acid
CID 162672751

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxydecyl)amino]propanoic acid?
The IUPAC name of 3-[bis(2-hydroxydecyl)amino]propanoic acid (CID 164829125) is 3-[bis(2-hydroxydecyl)amino]propanoic acid.
What is the SMILES notation for 3-[bis(2-hydroxydecyl)amino]propanoic acid?
The canonical SMILES for 3-[bis(2-hydroxydecyl)amino]propanoic acid is CCCCCCCCC(O)CN(CCC(=O)O)CC(O)CCCCCCCC.
What is the InChIKey of 3-[bis(2-hydroxydecyl)amino]propanoic acid?
The InChIKey is UWCPHNOKYGJKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO4/c1-3-5-7-9-11-13-15-21(25)19-24(18-17-23(27)28)20-22(26)16-14-12-10-8-6-4-2/h21-22,25-26H,3-20H2,1-2H3,(H,27,28).
What are the key properties of 3-[bis(2-hydroxydecyl)amino]propanoic acid?
3-[bis(2-hydroxydecyl)amino]propanoic acid has a molecular weight of 401.63 g/mol, XLogP of 4.99, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxydecyl)amino]propanoic acid is sourced from PubChem (CID 164829125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).