2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid

C13H25NO3 — CID 82329403

IUPAC2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid
SMILESCC(=O)C(C)N(CCC(C)C)CC(C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-9(2)6-7-14(11(4)12(5)15)8-10(3)13(16)17/h9-11H,6-8H2,1-5H3,(H,16,17)
InChIKeyQZHXHRGGCLUFJW-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.03
Rot. Bonds8

About 2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid

2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid (PubChem CID 82329403) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid
PubChem CID82329403
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid
SMILESCC(=O)C(C)N(CCC(C)C)CC(C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-9(2)6-7-14(11(4)12(5)15)8-10(3)13(16)17/h9-11H,6-8H2,1-5H3,(H,16,17)
InChIKeyQZHXHRGGCLUFJW-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
CID 82329391
3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
CID 82329356
3-[2-methylpropyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329289
2-methyl-3-[3-methylbutyl(2-oxopropyl)amino]propanoic acid
CID 82329209
2-[bis(3-methylbutyl)amino]butanoic acid
CID 107870312
2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid
CID 82329385
2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid
CID 82329397
2-[2-carboxypropyl(2-methylpropyl)amino]pentanoic acid
CID 82329020
4-[bis(3-methylbutyl)amino]pentan-2-one
CID 107870497
3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid
CID 62853683
2-methyl-3-[2-methylpropyl(1-phenylethyl)amino]propanoic acid
CID 82329010
3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
CID 62851345

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid (CID 82329403) is 2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid is CC(=O)C(C)N(CCC(C)C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid?
The InChIKey is QZHXHRGGCLUFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-9(2)6-7-14(11(4)12(5)15)8-10(3)13(16)17/h9-11H,6-8H2,1-5H3,(H,16,17).
What are the key properties of 2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid?
2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 82329403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).