3-hydroxy-2-(3-methylpentanoylamino)butanoic acid

C10H19NO4 — CID 114873567

IUPAC3-hydroxy-2-(3-methylpentanoylamino)butanoic acid
SMILESCCC(C)CC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C10H19NO4/c1-4-6(2)5-8(13)11-9(7(3)12)10(14)15/h6-7,9,12H,4-5H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyAGEOEBTWJVZVOG-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.37
Rot. Bonds6

About 3-hydroxy-2-(3-methylpentanoylamino)butanoic acid

3-hydroxy-2-(3-methylpentanoylamino)butanoic acid (PubChem CID 114873567) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-hydroxy-2-(3-methylpentanoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(3-methylpentanoylamino)butanoic acid
PubChem CID114873567
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3-hydroxy-2-(3-methylpentanoylamino)butanoic acid
SMILESCCC(C)CC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C10H19NO4/c1-4-6(2)5-8(13)11-9(7(3)12)10(14)15/h6-7,9,12H,4-5H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyAGEOEBTWJVZVOG-UHFFFAOYSA-N
XLogP0.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid
CID 119211507
2-(2-ethylbutanoylamino)-3-hydroxybutanoic acid
CID 21201077
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
2-(3-methylpentanoylamino)pent-4-ynoic acid
CID 114873842
(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 104965693
(2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid
CID 104965396
2-[(5-amino-4-methylpentanoyl)amino]-3-hydroxybutanoic acid
CID 82012633
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
2-hydroxy-4-(3-methylpentanoylamino)butanoic acid
CID 107832068
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-methylpentanoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(3-methylpentanoylamino)butanoic acid (CID 114873567) is 3-hydroxy-2-(3-methylpentanoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(3-methylpentanoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(3-methylpentanoylamino)butanoic acid is CCC(C)CC(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 3-hydroxy-2-(3-methylpentanoylamino)butanoic acid?
The InChIKey is AGEOEBTWJVZVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-4-6(2)5-8(13)11-9(7(3)12)10(14)15/h6-7,9,12H,4-5H2,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 3-hydroxy-2-(3-methylpentanoylamino)butanoic acid?
3-hydroxy-2-(3-methylpentanoylamino)butanoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-methylpentanoylamino)butanoic acid is sourced from PubChem (CID 114873567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).