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

C14H29N3O3 — CID 79803733

IUPAC2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid
SMILESCCN(CC)CCCNC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-5-14(6-2,12(18)19)16-13(20)15-10-9-11-17(7-3)8-4/h5-11H2,1-4H3,(H,18,19)(H2,15,16,20)
InChIKeyGVOGEINHZORRJX-UHFFFAOYSA-N
MW287.40 g/mol
LogP1.66
Rot. Bonds10

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

2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid (PubChem CID 79803733) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid
PubChem CID79803733
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Name2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid
SMILESCCN(CC)CCCNC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-5-14(6-2,12(18)19)16-13(20)15-10-9-11-17(7-3)8-4/h5-11H2,1-4H3,(H,18,19)(H2,15,16,20)
InChIKeyGVOGEINHZORRJX-UHFFFAOYSA-N
XLogP1.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.66
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

2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid
CID 79804642
2-ethyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 79803428
3-[2-(diethylamino)ethylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265934
1-[3-(diethylamino)propyl]-3-(methoxymethyl)urea
CID 108893604
2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
CID 61189654
1-[3-(diethylamino)propyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911426
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-ethylbutanoic acid
CID 79804588
N-[3-(diethylamino)propyl]-2,2-difluoroacetamide
CID 103600714
1-[3-(diethylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61191866
5-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoic acid
CID 82689190
2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid
CID 106404920
1-[[3-(diethylamino)propylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433956

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid (CID 79803733) is 2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid is CCN(CC)CCCNC(=O)NC(CC)(CC)C(=O)O.
What is the InChIKey of 2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid?
The InChIKey is GVOGEINHZORRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-5-14(6-2,12(18)19)16-13(20)15-10-9-11-17(7-3)8-4/h5-11H2,1-4H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid?
2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid has a molecular weight of 287.40 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79803733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).