3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid

C12H23N3O4 — CID 62825560

IUPAC3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)NC(C)C(=O)N(C)C)C(C)CC(=O)O
InChIInChI=1S/C12H23N3O4/c1-6-15(8(2)7-10(16)17)12(19)13-9(3)11(18)14(4)5/h8-9H,6-7H2,1-5H3,(H,13,19)(H,16,17)
InChIKeyYGQURFZZJNXCIT-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.36
Rot. Bonds6

About 3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid

3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid (PubChem CID 62825560) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid
PubChem CID62825560
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)NC(C)C(=O)N(C)C)C(C)CC(=O)O
InChIInChI=1S/C12H23N3O4/c1-6-15(8(2)7-10(16)17)12(19)13-9(3)11(18)14(4)5/h8-9H,6-7H2,1-5H3,(H,13,19)(H,16,17)
InChIKeyYGQURFZZJNXCIT-UHFFFAOYSA-N
XLogP0.36
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid
CID 62827325
(2S)-2-[[ethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 61196762
3-[2-aminopropanoyl(ethyl)amino]butanoic acid
CID 62825878
3-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 61464849
3-[1-cyclohexylethylcarbamoyl(ethyl)amino]butanoic acid
CID 62826284
3-[ethyl-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]butanoic acid
CID 62827512
3-[ethyl(2-propylpentanoyl)amino]butanoic acid
CID 82984536
3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid
CID 55122563
3-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl-methylamino]propanoic acid
CID 103112618
3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid
CID 113327926
3-[ethyl(prop-2-ynoyl)amino]butanoic acid
CID 62821571
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(ethylamino)butanamide
CID 62838445

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid?
The IUPAC name of 3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid (CID 62825560) is 3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid is CCN(C(=O)NC(C)C(=O)N(C)C)C(C)CC(=O)O.
What is the InChIKey of 3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid?
The InChIKey is YGQURFZZJNXCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-6-15(8(2)7-10(16)17)12(19)13-9(3)11(18)14(4)5/h8-9H,6-7H2,1-5H3,(H,13,19)(H,16,17).
What are the key properties of 3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid?
3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid is sourced from PubChem (CID 62825560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).