2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid

C12H23NO3 — CID 65219944

IUPAC2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C)C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO3/c1-7(2)9(5)11(14)13-6-10(8(3)4)12(15)16/h7-10H,6H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyJNLKSIRFRRFLQD-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.75
Rot. Bonds6

About 2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid

2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid (PubChem CID 65219944) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid
PubChem CID65219944
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C)C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO3/c1-7(2)9(5)11(14)13-6-10(8(3)4)12(15)16/h7-10H,6H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyJNLKSIRFRRFLQD-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]-3-methylbutanoic acid
CID 79011963
2-[(carbamoylamino)methyl]-3-methylbutanoic acid
CID 65218090
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-3-methylbutanoic acid
CID 65224533
N-(2-bromo-4,4-dimethylpentyl)-2,3-dimethylbutanamide
CID 107156655
2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid
CID 65224383
2-[[(2-amino-4-methoxybutanoyl)amino]methyl]-3-methylbutanoic acid
CID 65224019
2-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]-3-methylbutanoic acid
CID 65224075
3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 65228523
2-[[(2-acetamidoacetyl)amino]methyl]-3-methylbutanoic acid
CID 65215296
2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 65223478
3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid
CID 65219891
3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid
CID 65220604

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid (CID 65219944) is 2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid is CC(C)C(C)C(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid?
The InChIKey is JNLKSIRFRRFLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-7(2)9(5)11(14)13-6-10(8(3)4)12(15)16/h7-10H,6H2,1-5H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid?
2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65219944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).