2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid

C13H25N3O3 — CID 55007380

IUPAC2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid
SMILESCC(CN1CCCC1)NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-10(12(17)18)8-15(3)13(19)14-11(2)9-16-6-4-5-7-16/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyXNNQWMUSRDYBGE-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds6

About 2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid

2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid (PubChem CID 55007380) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid
PubChem CID55007380
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid
SMILESCC(CN1CCCC1)NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-10(12(17)18)8-15(3)13(19)14-11(2)9-16-6-4-5-7-16/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyXNNQWMUSRDYBGE-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217024
2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid
CID 114898104
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953860
3-[di(cyclobutyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122014139
(2S)-4-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475849
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566478
2-[(2-amino-2-oxoethyl)-(1-piperidin-1-ylpropan-2-ylcarbamoyl)amino]acetic acid
CID 107438309
N-(1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-1-carboxamide
CID 115590525
4-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66265729
2-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]propanoic acid
CID 63209066
(2S)-2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566498

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid (CID 55007380) is 2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid is CC(CN1CCCC1)NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid?
The InChIKey is XNNQWMUSRDYBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-10(12(17)18)8-15(3)13(19)14-11(2)9-16-6-4-5-7-16/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid?
2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 55007380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).