3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid

C12H25N3O3 — CID 81069957

IUPAC3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCC(C)N(C)C)CC(=O)O
InChIInChI=1S/C12H25N3O3/c1-5-10(6-11(16)17)8-14-12(18)13-7-9(2)15(3)4/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyIHNQHONFBPZOPO-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.74
Rot. Bonds8

About 3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid

3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid (PubChem CID 81069957) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
PubChem CID81069957
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCC(C)N(C)C)CC(=O)O
InChIInChI=1S/C12H25N3O3/c1-5-10(6-11(16)17)8-14-12(18)13-7-9(2)15(3)4/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyIHNQHONFBPZOPO-UHFFFAOYSA-N
XLogP0.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid (CID 81069957) is 3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NCC(C)N(C)C)CC(=O)O.
What is the InChIKey of 3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is IHNQHONFBPZOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-5-10(6-11(16)17)8-14-12(18)13-7-9(2)15(3)4/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid?
3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 81069957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).