4-[bis(2-hydroxyhexadecyl)amino]butanoic acid

C36H73NO4 — CID 176659150

IUPAC4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
SMILESCCCCCCCCCCCCCCC(O)CN(CCCC(=O)O)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34(38)32-37(31-27-30-36(40)41)33-35(39)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,40,41)
InChIKeyBPKWXWIXSQHUIO-UHFFFAOYSA-N
MW583.98 g/mol
LogP10.06
Rot. Bonds34

About 4-[bis(2-hydroxyhexadecyl)amino]butanoic acid

4-[bis(2-hydroxyhexadecyl)amino]butanoic acid (PubChem CID 176659150) has the molecular formula C36H73NO4 and a molecular weight of 583.98 g/mol. Its IUPAC name is 4-[bis(2-hydroxyhexadecyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
PubChem CID176659150
Molecular FormulaC36H73NO4
Molecular Weight583.98 g/mol
Exact Mass583.55
IUPAC Name4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
SMILESCCCCCCCCCCCCCCC(O)CN(CCCC(=O)O)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34(38)32-37(31-27-30-36(40)41)33-35(39)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,40,41)
InChIKeyBPKWXWIXSQHUIO-UHFFFAOYSA-N
XLogP10.06
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.98
LogP ≤ 510.06
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

3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
3-[2-hydroxyethyl-[(2R)-2-hydroxytetradecyl]amino]propanoic acid
CID 99119531
5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid
CID 176659192
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829135
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829099
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
(8S)-8-hydroxytetradecanoic acid
CID 123133458
20-hydroxyheptacosanoic acid
CID 169277503
(17R)-17-hydroxydocosanoic acid
CID 163071515
10-hydroxyoctadecanoic acid;octadecanoic acid
CID 162177313

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyhexadecyl)amino]butanoic acid?
The IUPAC name of 4-[bis(2-hydroxyhexadecyl)amino]butanoic acid (CID 176659150) is 4-[bis(2-hydroxyhexadecyl)amino]butanoic acid.
What is the SMILES notation for 4-[bis(2-hydroxyhexadecyl)amino]butanoic acid?
The canonical SMILES for 4-[bis(2-hydroxyhexadecyl)amino]butanoic acid is CCCCCCCCCCCCCCC(O)CN(CCCC(=O)O)CC(O)CCCCCCCCCCCCCC.
What is the InChIKey of 4-[bis(2-hydroxyhexadecyl)amino]butanoic acid?
The InChIKey is BPKWXWIXSQHUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34(38)32-37(31-27-30-36(40)41)33-35(39)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,40,41).
What are the key properties of 4-[bis(2-hydroxyhexadecyl)amino]butanoic acid?
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid has a molecular weight of 583.98 g/mol, XLogP of 10.06, 34 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyhexadecyl)amino]butanoic acid is sourced from PubChem (CID 176659150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).