2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid

C11H20N2O4 — CID 119225652

IUPAC2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-7(10(16)17)13-9(15)6-12-8(14)5-11(2,3)4/h7H,5-6H2,1-4H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyGJNYVTFBRAESIB-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.13
Rot. Bonds5

About 2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid

2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid (PubChem CID 119225652) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
PubChem CID119225652
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-7(10(16)17)13-9(15)6-12-8(14)5-11(2,3)4/h7H,5-6H2,1-4H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyGJNYVTFBRAESIB-UHFFFAOYSA-N
XLogP0.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid
CID 119194294
(2R)-2-[[2-[[2-[[2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 171100444
(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoic acid
CID 71361691
(2S)-2-[[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119238547
N-[2-(2-hydroxypropylamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 110902978
3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid
CID 62933699
2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoylamino]propanoic acid
CID 18487522
(2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 71443016
2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid
CID 16785652
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101176077
2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603
3,3-dimethyl-N-(4-methyl-3-oxopentan-2-yl)butanamide
CID 89004719

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid (CID 119225652) is 2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid is CC(NC(=O)CNC(=O)CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid?
The InChIKey is GJNYVTFBRAESIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-7(10(16)17)13-9(15)6-12-8(14)5-11(2,3)4/h7H,5-6H2,1-4H3,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid?
2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 119225652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).