2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid

C16H32N2O4 — CID 101286107

IUPAC2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid
SMILESCCCCCCCC(=O)NCCN(CC(C)O)C(C)C(=O)O
InChIInChI=1S/C16H32N2O4/c1-4-5-6-7-8-9-15(20)17-10-11-18(12-13(2)19)14(3)16(21)22/h13-14,19H,4-12H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyXDRZSAVFZRWSHC-UHFFFAOYSA-N
MW316.44 g/mol
LogP1.62
Rot. Bonds13

About 2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid

2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid (PubChem CID 101286107) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid
PubChem CID101286107
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Name2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid
SMILESCCCCCCCC(=O)NCCN(CC(C)O)C(C)C(=O)O
InChIInChI=1S/C16H32N2O4/c1-4-5-6-7-8-9-15(20)17-10-11-18(12-13(2)19)14(3)16(21)22/h13-14,19H,4-12H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyXDRZSAVFZRWSHC-UHFFFAOYSA-N
XLogP1.62
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.62
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

2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid
CID 101284103
N-[2-[2-(heptanoylamino)ethyl-[2-(propanoylamino)ethyl]amino]ethyl]heptanamide
CID 90956908
2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid
CID 135345750
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-[2-(dipropylamino)ethyl]hexadecanamide
CID 19068804
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
N-[2-(3-methylbutanoylamino)ethyl]dodecanamide
CID 90261922
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
N-(2-hydroxypropyl)nonadecanamide
CID 102118860
acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide
CID 154734795
2-[di(undecyl)amino]propanoic acid
CID 101313686

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid?
The IUPAC name of 2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid (CID 101286107) is 2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid is CCCCCCCC(=O)NCCN(CC(C)O)C(C)C(=O)O.
What is the InChIKey of 2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid?
The InChIKey is XDRZSAVFZRWSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-4-5-6-7-8-9-15(20)17-10-11-18(12-13(2)19)14(3)16(21)22/h13-14,19H,4-12H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid?
2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid has a molecular weight of 316.44 g/mol, XLogP of 1.62, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 101286107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).