2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid

C12H25N3O4 — CID 81085258

IUPAC2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)NCCCN(C)C)C(=O)O
InChIInChI=1S/C12H25N3O4/c1-15(2)8-5-7-13-12(18)14-10(11(16)17)6-4-9-19-3/h10H,4-9H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyWRJANLTVOPZRGG-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.12
Rot. Bonds10

About 2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid

2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid (PubChem CID 81085258) has the molecular formula C12H25N3O4 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
PubChem CID81085258
Molecular FormulaC12H25N3O4
Molecular Weight275.35 g/mol
Exact Mass275.18
IUPAC Name2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)NCCCN(C)C)C(=O)O
InChIInChI=1S/C12H25N3O4/c1-15(2)8-5-7-13-12(18)14-10(11(16)17)6-4-9-19-3/h10H,4-9H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyWRJANLTVOPZRGG-UHFFFAOYSA-N
XLogP0.12
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649
1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)urea
CID 58817776
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
CID 107566736
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605
2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777
2-(3-cyclopentylpropylcarbamoylamino)-5-methoxypentanoic acid
CID 106005297
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
5-methoxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]pentanoic acid
CID 106340722
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 81085400

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid?
The IUPAC name of 2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid (CID 81085258) is 2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid is COCCCC(NC(=O)NCCCN(C)C)C(=O)O.
What is the InChIKey of 2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid?
The InChIKey is WRJANLTVOPZRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4/c1-15(2)8-5-7-13-12(18)14-10(11(16)17)6-4-9-19-3/h10H,4-9H2,1-3H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid?
2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid has a molecular weight of 275.35 g/mol, XLogP of 0.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid is sourced from PubChem (CID 81085258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).