4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid

C11H22N2O4 — CID 66003555

IUPAC4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(C)C(CN)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H22N2O4/c1-7(2)8(5-12)10(16)13-6-11(3,17)4-9(14)15/h7-8,17H,4-6,12H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyRIHXNUQZYNWWSU-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.44
Rot. Bonds7

About 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid

4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003555) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66003555
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(C)C(CN)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H22N2O4/c1-7(2)8(5-12)10(16)13-6-11(3,17)4-9(14)15/h7-8,17H,4-6,12H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyRIHXNUQZYNWWSU-UHFFFAOYSA-N
XLogP-0.44
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 106113077
4-[(4-amino-3-methylbutanoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 81079399
4-[[2-(aminomethyl)-3-methylbutanoyl]amino]butanoic acid
CID 65227720
3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517700
3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 66002819
2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide
CID 65229477
4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid
CID 65227852
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003561
methyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]acetate
CID 65229564
3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 65228523
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
4-[[2-amino-2-(4-methylphenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 106312475

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 66003555) is 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid is CC(C)C(CN)C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is RIHXNUQZYNWWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-7(2)8(5-12)10(16)13-6-11(3,17)4-9(14)15/h7-8,17H,4-6,12H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 246.31 g/mol, XLogP of -0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).