2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid

C11H20BrNO4 — CID 21126350

IUPAC2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CCCCCCBr)C(=O)O
InChIInChI=1S/C11H20BrNO4/c1-8(14)10(11(16)17)13-9(15)6-4-2-3-5-7-12/h8,10,14H,2-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyHUCCBVJLMLQMOE-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.28
Rot. Bonds9

About 2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid

2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid (PubChem CID 21126350) has the molecular formula C11H20BrNO4 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid
PubChem CID21126350
Molecular FormulaC11H20BrNO4
Molecular Weight310.19 g/mol
Exact Mass309.06
IUPAC Name2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CCCCCCBr)C(=O)O
InChIInChI=1S/C11H20BrNO4/c1-8(14)10(11(16)17)13-9(15)6-4-2-3-5-7-12/h8,10,14H,2-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyHUCCBVJLMLQMOE-UHFFFAOYSA-N
XLogP1.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
CID 173193543
CID 173193543
5-bromo-N-(3-methylbutan-2-yl)pentanamide
CID 107907391
(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid
CID 104964904
2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid
CID 141347292
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid?
The IUPAC name of 2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid (CID 21126350) is 2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid is CC(O)C(NC(=O)CCCCCCBr)C(=O)O.
What is the InChIKey of 2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid?
The InChIKey is HUCCBVJLMLQMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO4/c1-8(14)10(11(16)17)13-9(15)6-4-2-3-5-7-12/h8,10,14H,2-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid?
2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid has a molecular weight of 310.19 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 21126350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).