3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid

C13H24N2O4 — CID 55008397

IUPAC3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CCNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(11(17)18)8-15(5)10(16)6-7-14-12(19)13(2,3)4/h9H,6-8H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyOWUPYFWUZFNKDP-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.72
Rot. Bonds6

About 3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid

3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 55008397) has the molecular formula C13H24N2O4 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID55008397
Molecular FormulaC13H24N2O4
Molecular Weight272.35 g/mol
Exact Mass272.17
IUPAC Name3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CCNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(11(17)18)8-15(5)10(16)6-7-14-12(19)13(2,3)4/h9H,6-8H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyOWUPYFWUZFNKDP-UHFFFAOYSA-N
XLogP0.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid
CID 119228445
2-methyl-3-[methyl(nonanoyl)amino]propanoic acid
CID 55008354
3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228484
3-[5-methoxypentanoyl(methyl)amino]-2-methylpropanoic acid
CID 115731246
3-[3-(2-methoxyethoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228574
(E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid
CID 126482920
N-[4-[(3-amino-4-methylpentyl)-methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 119659545
2-methyl-3-[methyl(2,3,3-trimethylbutanoyl)amino]propanoic acid
CID 120687256
N-[4-(dimethylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 60718041
4-(2,2-dimethylpropanoylamino)-N,N,2,2-tetramethylbutanamide
CID 129136804
propan-2-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 112723780
(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61143118

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid (CID 55008397) is 3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)CCNC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is OWUPYFWUZFNKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(11(17)18)8-15(5)10(16)6-7-14-12(19)13(2,3)4/h9H,6-8H2,1-5H3,(H,14,19)(H,17,18).
What are the key properties of 3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid?
3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 272.35 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropanoylamino)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55008397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).