2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid

C13H25N3O4 — CID 106110039

IUPAC2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
SMILESCOC(CNC(=O)NCC1CCN(C(C)C)C1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-9(2)16-5-4-10(8-16)6-14-13(19)15-7-11(20-3)12(17)18/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyNQFHJDGUBFPZLX-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.12
Rot. Bonds7

About 2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid

2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 106110039) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID106110039
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
SMILESCOC(CNC(=O)NCC1CCN(C(C)C)C1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-9(2)16-5-4-10(8-16)6-14-13(19)15-7-11(20-3)12(17)18/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyNQFHJDGUBFPZLX-UHFFFAOYSA-N
XLogP0.12
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
CID 107839496
2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 114144666
2-cyclopropyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]acetic acid
CID 62711409
2-methoxy-3-[(3-methylcyclopentyl)methylcarbamoylamino]propanoic acid
CID 106110630
2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid
CID 106110718
1-[[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446710
2-ethyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
CID 79815179
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]azepane-1-carboxamide
CID 115596093
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-sulfanylpropanamide
CID 107027490
2-[(2-methylpropan-2-yl)oxy]-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]acetamide
CID 112605266
1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 47455465
4-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191805

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid (CID 106110039) is 2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid is COC(CNC(=O)NCC1CCN(C(C)C)C1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is NQFHJDGUBFPZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-9(2)16-5-4-10(8-16)6-14-13(19)15-7-11(20-3)12(17)18/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid?
2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106110039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).