3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid

C13H25N3O4 — CID 81069933

IUPAC3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(CC)CC(=O)N(C)C)CC(=O)O
InChIInChI=1S/C13H25N3O4/c1-5-10(7-12(18)19)8-14-13(20)16(6-2)9-11(17)15(3)4/h10H,5-9H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyVBDSRYQVAWFACR-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.61
Rot. Bonds8

About 3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid

3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid (PubChem CID 81069933) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid
PubChem CID81069933
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(CC)CC(=O)N(C)C)CC(=O)O
InChIInChI=1S/C13H25N3O4/c1-5-10(7-12(18)19)8-14-13(20)16(6-2)9-11(17)15(3)4/h10H,5-9H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyVBDSRYQVAWFACR-UHFFFAOYSA-N
XLogP0.61
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]-4-methylpentanoic acid
CID 82689316
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pentanoic acid
CID 81069323
3-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81072974
3-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069215
2-[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 61449918
3-[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 113308163
(2R)-4-amino-2-[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826733
3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069707
3-(2-ethylbutyl)-1,1-dimethylurea
CID 84513331
3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
CID 81069957
3-[[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]methyl]pentanoic acid
CID 81069874
4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 81069497

Frequently Asked Questions

What is the IUPAC name of 3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid (CID 81069933) is 3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)N(CC)CC(=O)N(C)C)CC(=O)O.
What is the InChIKey of 3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid?
The InChIKey is VBDSRYQVAWFACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-5-10(7-12(18)19)8-14-13(20)16(6-2)9-11(17)15(3)4/h10H,5-9H2,1-4H3,(H,14,20)(H,18,19).
What are the key properties of 3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid?
3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81069933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).