3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid

C9H18N2O3 — CID 106344813

IUPAC3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(C(N)=O)C(C)C
InChIInChI=1S/C9H18N2O3/c1-5(2)8(9(10)14)11-6(3)4-7(12)13/h5-6,8,11H,4H2,1-3H3,(H2,10,14)(H,12,13)
InChIKeyKLEOFJSNLIJKFI-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.05
Rot. Bonds6

About 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid

3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid (PubChem CID 106344813) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid
PubChem CID106344813
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(C(N)=O)C(C)C
InChIInChI=1S/C9H18N2O3/c1-5(2)8(9(10)14)11-6(3)4-7(12)13/h5-6,8,11H,4H2,1-3H3,(H2,10,14)(H,12,13)
InChIKeyKLEOFJSNLIJKFI-UHFFFAOYSA-N
XLogP-0.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(1-phenylpropan-2-ylamino)butanamide
CID 106344213
3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanoic acid
CID 79249096
(2S)-3-methyl-2-(propanoylamino)butanamide
CID 90831361
2-(butan-2-ylamino)-3-methylbutanoic acid
CID 12837669
3-carbamoyl-4,5-dimethylhexanoic acid
CID 145216564
2-[(2-amino-2-oxoethyl)amino]-3-methylbutanamide
CID 103914024
3-methyl-2-(propanoylamino)butanamide
CID 22574980
5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid
CID 106344071
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
(4R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 166997811
3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
CID 61498801
3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butanamide
CID 103914253

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid?
The IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid (CID 106344813) is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid is CC(CC(=O)O)NC(C(N)=O)C(C)C.
What is the InChIKey of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid?
The InChIKey is KLEOFJSNLIJKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-5(2)8(9(10)14)11-6(3)4-7(12)13/h5-6,8,11H,4H2,1-3H3,(H2,10,14)(H,12,13).
What are the key properties of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid?
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid is sourced from PubChem (CID 106344813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).