2-[3-(diethylamino)propylcarbamoylamino]butanoic acid

C12H25N3O3 — CID 61189654

IUPAC2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-4-10(11(16)17)14-12(18)13-8-7-9-15(5-2)6-3/h10H,4-9H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeySICPMOIGNJPBEN-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.88
Rot. Bonds9

About 2-[3-(diethylamino)propylcarbamoylamino]butanoic acid

2-[3-(diethylamino)propylcarbamoylamino]butanoic acid (PubChem CID 61189654) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
PubChem CID61189654
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-4-10(11(16)17)14-12(18)13-8-7-9-15(5-2)6-3/h10H,4-9H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeySICPMOIGNJPBEN-UHFFFAOYSA-N
XLogP0.88
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-amino-2-[3-(diethylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107830495
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate
CID 5184575
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 113363370
(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid
CID 114126333
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649
(2S)-2-[2-(diethylamino)ethylcarbamoylamino]propanoic acid
CID 61184562
2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 113363699
(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid
CID 103995647
(2S)-2-amino-N-[3-(diethylamino)propyl]butanamide
CID 79025244

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylcarbamoylamino]butanoic acid?
The IUPAC name of 2-[3-(diethylamino)propylcarbamoylamino]butanoic acid (CID 61189654) is 2-[3-(diethylamino)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(diethylamino)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-[3-(diethylamino)propylcarbamoylamino]butanoic acid is CCC(NC(=O)NCCCN(CC)CC)C(=O)O.
What is the InChIKey of 2-[3-(diethylamino)propylcarbamoylamino]butanoic acid?
The InChIKey is SICPMOIGNJPBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-4-10(11(16)17)14-12(18)13-8-7-9-15(5-2)6-3/h10H,4-9H2,1-3H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[3-(diethylamino)propylcarbamoylamino]butanoic acid?
2-[3-(diethylamino)propylcarbamoylamino]butanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61189654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).