3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid

C19H40N2O4 — CID 175177952

IUPAC3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid
SMILESCCCCCCCCCCCNC(CNC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C19H40N2O4/c1-4-5-6-7-8-9-10-11-12-13-20-17(15(2)22)14-21-18(16(3)23)19(24)25/h15-18,20-23H,4-14H2,1-3H3,(H,24,25)
InChIKeyIDTWOMPKTRBSET-UHFFFAOYSA-N
MW360.54 g/mol
LogP2.28
Rot. Bonds17

About 3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid

3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid (PubChem CID 175177952) has the molecular formula C19H40N2O4 and a molecular weight of 360.54 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid
PubChem CID175177952
Molecular FormulaC19H40N2O4
Molecular Weight360.54 g/mol
Exact Mass360.30
IUPAC Name3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid
SMILESCCCCCCCCCCCNC(CNC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C19H40N2O4/c1-4-5-6-7-8-9-10-11-12-13-20-17(15(2)22)14-21-18(16(3)23)19(24)25/h15-18,20-23H,4-14H2,1-3H3,(H,24,25)
InChIKeyIDTWOMPKTRBSET-UHFFFAOYSA-N
XLogP2.28
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 52.28
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

2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid
CID 172725808
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 3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid (CID 175177952) is 3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid is CCCCCCCCCCCNC(CNC(C(=O)O)C(C)O)C(C)O.
What is the InChIKey of 3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid?
The InChIKey is IDTWOMPKTRBSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2O4/c1-4-5-6-7-8-9-10-11-12-13-20-17(15(2)22)14-21-18(16(3)23)19(24)25/h15-18,20-23H,4-14H2,1-3H3,(H,24,25).
What are the key properties of 3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid?
3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid has a molecular weight of 360.54 g/mol, XLogP of 2.28, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid is sourced from PubChem (CID 175177952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).