2-methyl-2-(3-methylhexanoylamino)butanoic acid

C12H23NO3 — CID 119199351

IUPAC2-methyl-2-(3-methylhexanoylamino)butanoic acid
SMILESCCCC(C)CC(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-7-9(3)8-10(14)13-12(4,6-2)11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyPSKXMUWUZWOOSK-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds7

About 2-methyl-2-(3-methylhexanoylamino)butanoic acid

2-methyl-2-(3-methylhexanoylamino)butanoic acid (PubChem CID 119199351) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-methyl-2-(3-methylhexanoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methylhexanoylamino)butanoic acid
PubChem CID119199351
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-methyl-2-(3-methylhexanoylamino)butanoic acid
SMILESCCCC(C)CC(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-7-9(3)8-10(14)13-12(4,6-2)11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyPSKXMUWUZWOOSK-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-(pentan-2-ylcarbamoylamino)butanoic acid
CID 79798870
2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid
CID 79798912
2-[[2-(butanoylamino)acetyl]amino]-2-methylbutanoic acid
CID 119199520
2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid
CID 79798556
2-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
CID 79792644
(2R)-2-(4,4-dimethylpentanoylamino)-2-methylbutanoic acid
CID 97233847
(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971
3-methyl-N-propylhexanamide
CID 143315126
N-(1-amino-2-cyclopropylpropan-2-yl)-3-methylhexanamide;hydrochloride
CID 119574117
3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid
CID 106328220
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide
CID 61120416
2-methyl-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 79800969

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylhexanoylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(3-methylhexanoylamino)butanoic acid (CID 119199351) is 2-methyl-2-(3-methylhexanoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methylhexanoylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(3-methylhexanoylamino)butanoic acid is CCCC(C)CC(=O)NC(C)(CC)C(=O)O.
What is the InChIKey of 2-methyl-2-(3-methylhexanoylamino)butanoic acid?
The InChIKey is PSKXMUWUZWOOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-7-9(3)8-10(14)13-12(4,6-2)11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-2-(3-methylhexanoylamino)butanoic acid?
2-methyl-2-(3-methylhexanoylamino)butanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylhexanoylamino)butanoic acid is sourced from PubChem (CID 119199351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).