3-(3-aminobutanoylamino)-3-methylbutanoic acid

C9H18N2O3 — CID 64684104

IUPAC3-(3-aminobutanoylamino)-3-methylbutanoic acid
SMILESCC(N)CC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C9H18N2O3/c1-6(10)4-7(12)11-9(2,3)5-8(13)14/h6H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyXHIIECRURUGWTG-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.09
Rot. Bonds5

About 3-(3-aminobutanoylamino)-3-methylbutanoic acid

3-(3-aminobutanoylamino)-3-methylbutanoic acid (PubChem CID 64684104) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-(3-aminobutanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-aminobutanoylamino)-3-methylbutanoic acid
PubChem CID64684104
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name3-(3-aminobutanoylamino)-3-methylbutanoic acid
SMILESCC(N)CC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C9H18N2O3/c1-6(10)4-7(12)11-9(2,3)5-8(13)14/h6H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyXHIIECRURUGWTG-UHFFFAOYSA-N
XLogP0.09
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-aminopentanoylamino)-3-methylbutanoic acid
CID 64683706
3-[(3-amino-3-methylbutanoyl)amino]-3-methylbutanoic acid;hydrochloride
CID 86811663
3-(3-aminobutanoylamino)butanoic acid
CID 61160048
3-[(4-amino-3-ethoxybutanoyl)amino]-3-methylbutanoic acid
CID 114227468
3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107852756
3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid
CID 64670863
3-(2,3-dimethylbutanoylamino)-3-methylbutanoic acid
CID 64670496
3-[[2-(2-aminoethoxy)acetyl]amino]-3-methylbutanoic acid
CID 79478702
3-methyl-3-(2-methylpropylcarbamoylamino)butanoic acid
CID 64702187
5-amino-3,3-dimethylhexanoic acid
CID 23009807
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 104908582

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobutanoylamino)-3-methylbutanoic acid?
The IUPAC name of 3-(3-aminobutanoylamino)-3-methylbutanoic acid (CID 64684104) is 3-(3-aminobutanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-aminobutanoylamino)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-aminobutanoylamino)-3-methylbutanoic acid is CC(N)CC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-(3-aminobutanoylamino)-3-methylbutanoic acid?
The InChIKey is XHIIECRURUGWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-6(10)4-7(12)11-9(2,3)5-8(13)14/h6H,4-5,10H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 3-(3-aminobutanoylamino)-3-methylbutanoic acid?
3-(3-aminobutanoylamino)-3-methylbutanoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobutanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 64684104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).