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

C10H17NO6 — CID 90258530

IUPAC2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid
SMILESCC(C)(O)CC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO6/c1-10(2,17)5-7(12)11-6(9(15)16)3-4-8(13)14/h6,17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyMVOHRSKEFXWWHN-UHFFFAOYSA-N
MW247.25 g/mol
LogP-0.42
Rot. Bonds7

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

2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid (PubChem CID 90258530) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid
PubChem CID90258530
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid
SMILESCC(C)(O)CC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO6/c1-10(2,17)5-7(12)11-6(9(15)16)3-4-8(13)14/h6,17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyMVOHRSKEFXWWHN-UHFFFAOYSA-N
XLogP-0.42
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-amino-2-[(3-hydroxy-3-methylbutanoyl)amino]-5-oxopentanoic acid
CID 90239937
(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
CID 64677368
2-(propanoylamino)pentanedioic acid
CID 10436353
2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid
CID 90258112
2-[(3-hydroxy-3-methylnonanoyl)amino]pentanedioic acid
CID 90258594
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2S)-2-(3-hydroxypentanoylamino)pentanedioic acid
CID 90258666
2-(1,1-dihydroxyethylamino)pentanedioic acid
CID 87961952
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid (CID 90258530) is 2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid is CC(C)(O)CC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid?
The InChIKey is MVOHRSKEFXWWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6/c1-10(2,17)5-7(12)11-6(9(15)16)3-4-8(13)14/h6,17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid?
2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid has a molecular weight of 247.25 g/mol, XLogP of -0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid is sourced from PubChem (CID 90258530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).