2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid

C10H19NO4 — CID 71336736

IUPAC2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C10H19NO4/c1-5(2)7(10(14)15)11-9(13)8(12)6(3)4/h5-8,12H,1-4H3,(H,11,13)(H,14,15)
InChIKeyAMBDHXBXGARDLW-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.23
Rot. Bonds5

About 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid

2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid (PubChem CID 71336736) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
PubChem CID71336736
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C10H19NO4/c1-5(2)7(10(14)15)11-9(13)8(12)6(3)4/h5-8,12H,1-4H3,(H,11,13)(H,14,15)
InChIKeyAMBDHXBXGARDLW-UHFFFAOYSA-N
XLogP0.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 101466455
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069
(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 7909378
(2S)-3-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 51056110
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 6997293
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid
CID 10588397
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid
CID 11778868
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18224555
(2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid
CID 79202638
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 65227476
(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 103804185

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid (CID 71336736) is 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid is CC(C)C(O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid?
The InChIKey is AMBDHXBXGARDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-5(2)7(10(14)15)11-9(13)8(12)6(3)4/h5-8,12H,1-4H3,(H,11,13)(H,14,15).
What are the key properties of 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid?
2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 71336736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).