2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid

C12H22N2O5 — CID 88551585

IUPAC2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid
SMILESCC(C)(C)[C@H](NC(=O)CCCN)C(=O)OCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-12(2,3)10(11(18)19-7-9(16)17)14-8(15)5-4-6-13/h10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyPWYCHMFGBSTWFE-SNVBAGLBSA-N
MW274.32 g/mol
LogP-0.12
Rot. Bonds7

About 2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid

2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid (PubChem CID 88551585) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid
PubChem CID88551585
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid
SMILESCC(C)(C)[C@H](NC(=O)CCCN)C(=O)OCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-12(2,3)10(11(18)19-7-9(16)17)14-8(15)5-4-6-13/h10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyPWYCHMFGBSTWFE-SNVBAGLBSA-N
XLogP-0.12
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid
CID 88551584
2-(4-aminobutanoylamino)-3,3-dimethylbutanamide;hydrochloride
CID 119320432
3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid
CID 61161007
(2S)-2-amino-5-[[(2S)-1-[(1S)-1-carboxyethoxy]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-1-[(1S)-1-carboxyethoxy]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-1-(carboxymethoxy)-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-1-(carboxymethoxy)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-1-(carboxymethoxy)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 162056438
4-amino-N-(4-methoxy-4-methylpentan-2-yl)butanamide
CID 119334828
4-amino-N-(3-methylpentan-2-yl)butanamide
CID 61464020
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
CID 71424311
(2R)-2-[(4-amino-3-methoxybutanoyl)amino]-3,3-dimethylbutanoic acid
CID 103156564
2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467592
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
4-amino-N-(1,3-dihydroxypropan-2-yl)butanamide
CID 65314276

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid?
The IUPAC name of 2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid (CID 88551585) is 2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid.
What is the SMILES notation for 2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid?
The canonical SMILES for 2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid is CC(C)(C)[C@H](NC(=O)CCCN)C(=O)OCC(=O)O.
What is the InChIKey of 2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid?
The InChIKey is PWYCHMFGBSTWFE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-12(2,3)10(11(18)19-7-9(16)17)14-8(15)5-4-6-13/h10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of 2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid?
2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid has a molecular weight of 274.32 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid is sourced from PubChem (CID 88551585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).