2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid

C24H50N2O4 — CID 172725808

IUPAC2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid
SMILESCCCCCCCCCCCCCCCCNC(CNC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C24H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-22(20(2)27)19-26-23(21(3)28)24(29)30/h20-23,25-28H,4-19H2,1-3H3,(H,29,30)
InChIKeyHDBNJJVZICYHLH-UHFFFAOYSA-N
MW430.67 g/mol
LogP4.23
Rot. Bonds22

About 2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid

2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid (PubChem CID 172725808) has the molecular formula C24H50N2O4 and a molecular weight of 430.67 g/mol. Its IUPAC name is 2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid
PubChem CID172725808
Molecular FormulaC24H50N2O4
Molecular Weight430.67 g/mol
Exact Mass430.38
IUPAC Name2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid
SMILESCCCCCCCCCCCCCCCCNC(CNC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C24H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-22(20(2)27)19-26-23(21(3)28)24(29)30/h20-23,25-28H,4-19H2,1-3H3,(H,29,30)
InChIKeyHDBNJJVZICYHLH-UHFFFAOYSA-N
XLogP4.23
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.67
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid
CID 175177952
2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid
CID 175169537
CID 162321120
CID 162321120
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid
CID 139430355
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
2-(pentylamino)propanoic acid
CID 43467235
2-(dodecylamino)propanoic acid;hydrazine
CID 174949579
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid (CID 172725808) is 2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid is CCCCCCCCCCCCCCCCNC(CNC(C(=O)O)C(C)O)C(C)O.
What is the InChIKey of 2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid?
The InChIKey is HDBNJJVZICYHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-22(20(2)27)19-26-23(21(3)28)24(29)30/h20-23,25-28H,4-19H2,1-3H3,(H,29,30).
What are the key properties of 2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid?
2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid has a molecular weight of 430.67 g/mol, XLogP of 4.23, 22 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 172725808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).