2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid

C13H24N2O5 — CID 62479125

IUPAC2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-13(2,3)12(19)14-7-5-10(16)15-9(11(17)18)6-8-20-4/h9H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyMEWRELLZSCRDIY-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.14
Rot. Bonds8

About 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid

2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid (PubChem CID 62479125) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid
PubChem CID62479125
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-13(2,3)12(19)14-7-5-10(16)15-9(11(17)18)6-8-20-4/h9H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyMEWRELLZSCRDIY-UHFFFAOYSA-N
XLogP0.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid
CID 43171415
4-methoxy-2-[[3-oxo-3-(propylamino)propyl]carbamoylamino]butanoic acid
CID 62473070
(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid
CID 107144381
2-(3-ethoxypropanoylamino)-4-methoxybutanoic acid
CID 62589911
(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61143118
2-[3-(furan-2-carbonylamino)propanoylamino]-4-methoxybutanoic acid
CID 62479824
2-(heptanoylamino)-4-methoxybutanoic acid
CID 62479658
2-(7-aminoheptanoylamino)-4-methoxybutanoic acid
CID 62478125
2-(3-methoxypropanoylamino)pentanoic acid
CID 62589483
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643
4-methoxy-2-[(4-methyl-4-phenylpentanoyl)amino]butanoic acid
CID 120703228

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid (CID 62479125) is 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)CCNC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid?
The InChIKey is MEWRELLZSCRDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-13(2,3)12(19)14-7-5-10(16)15-9(11(17)18)6-8-20-4/h9H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid?
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 62479125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).