3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid

C11H21N3O4 — CID 64894953

IUPAC3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid
SMILESCCCN(CC(=O)N(C)C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C11H21N3O4/c1-4-5-14(7-9(15)13(2)3)11(18)8(12)6-10(16)17/h8H,4-7,12H2,1-3H3,(H,16,17)
InChIKeyMRNDJQWSJYNLCS-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.88
Rot. Bonds7

About 3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid

3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid (PubChem CID 64894953) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid
PubChem CID64894953
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid
SMILESCCCN(CC(=O)N(C)C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C11H21N3O4/c1-4-5-14(7-9(15)13(2)3)11(18)8(12)6-10(16)17/h8H,4-7,12H2,1-3H3,(H,16,17)
InChIKeyMRNDJQWSJYNLCS-UHFFFAOYSA-N
XLogP-0.88
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-propylpentanamide
CID 54916217
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-propylbutanamide
CID 79023216
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-propylpentanamide
CID 61158178
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-3-methoxy-N-propylpropanamide
CID 81088934
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-ethylbutanamide
CID 43649681
4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid
CID 54916205
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-propylacetamide
CID 61042597
3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid
CID 103102001
3-amino-4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid
CID 64896902
N-[2-(dimethylamino)-2-oxoethyl]-2-methyl-3-(methylamino)-N-propylpropanamide
CID 79202204
2-[(2-amino-2-oxoethyl)-[[2-(dimethylamino)-2-oxoethyl]-propylcarbamoyl]amino]acetic acid
CID 107438385
3-(aminomethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N-propylpentanamide
CID 81087870

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid (CID 64894953) is 3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid is CCCN(CC(=O)N(C)C)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid?
The InChIKey is MRNDJQWSJYNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-4-5-14(7-9(15)13(2)3)11(18)8(12)6-10(16)17/h8H,4-7,12H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid?
3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid has a molecular weight of 259.31 g/mol, XLogP of -0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64894953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).