2-(4-hydroxybutanoylamino)heptanoic acid

C11H21NO4 — CID 170404241

IUPAC2-(4-hydroxybutanoylamino)heptanoic acid
SMILESCCCCCC(NC(=O)CCCO)C(=O)O
InChIInChI=1S/C11H21NO4/c1-2-3-4-6-9(11(15)16)12-10(14)7-5-8-13/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyMCBXTFCFPVQTCY-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.91
Rot. Bonds9

About 2-(4-hydroxybutanoylamino)heptanoic acid

2-(4-hydroxybutanoylamino)heptanoic acid (PubChem CID 170404241) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(4-hydroxybutanoylamino)heptanoic acid.

Molecular Properties

Compound Name2-(4-hydroxybutanoylamino)heptanoic acid
PubChem CID170404241
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name2-(4-hydroxybutanoylamino)heptanoic acid
SMILESCCCCCC(NC(=O)CCCO)C(=O)O
InChIInChI=1S/C11H21NO4/c1-2-3-4-6-9(11(15)16)12-10(14)7-5-8-13/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyMCBXTFCFPVQTCY-UHFFFAOYSA-N
XLogP0.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutanoylamino)heptanoic acid?
The IUPAC name of 2-(4-hydroxybutanoylamino)heptanoic acid (CID 170404241) is 2-(4-hydroxybutanoylamino)heptanoic acid.
What is the SMILES notation for 2-(4-hydroxybutanoylamino)heptanoic acid?
The canonical SMILES for 2-(4-hydroxybutanoylamino)heptanoic acid is CCCCCC(NC(=O)CCCO)C(=O)O.
What is the InChIKey of 2-(4-hydroxybutanoylamino)heptanoic acid?
The InChIKey is MCBXTFCFPVQTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-2-3-4-6-9(11(15)16)12-10(14)7-5-8-13/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-(4-hydroxybutanoylamino)heptanoic acid?
2-(4-hydroxybutanoylamino)heptanoic acid has a molecular weight of 231.29 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutanoylamino)heptanoic acid is sourced from PubChem (CID 170404241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).