3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid

C11H20N2O4 — CID 122018869

IUPAC3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid
SMILESCC1CCCC1(O)CNC(=O)NCCC(=O)O
InChIInChI=1S/C11H20N2O4/c1-8-3-2-5-11(8,17)7-13-10(16)12-6-4-9(14)15/h8,17H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyXIHUIFDLEQYNQQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.31
Rot. Bonds5

About 3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid

3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid (PubChem CID 122018869) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid
PubChem CID122018869
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid
SMILESCC1CCCC1(O)CNC(=O)NCCC(=O)O
InChIInChI=1S/C11H20N2O4/c1-8-3-2-5-11(8,17)7-13-10(16)12-6-4-9(14)15/h8,17H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyXIHUIFDLEQYNQQ-UHFFFAOYSA-N
XLogP0.31
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid (CID 122018869) is 3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid is CC1CCCC1(O)CNC(=O)NCCC(=O)O.
What is the InChIKey of 3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid?
The InChIKey is XIHUIFDLEQYNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-8-3-2-5-11(8,17)7-13-10(16)12-6-4-9(14)15/h8,17H,2-7H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid?
3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122018869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).