2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid

C12H23N3O4 — CID 62822227

IUPAC2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)NCCC(=O)N(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-6-15(12(2,3)10(17)18)11(19)13-8-7-9(16)14(4)5/h6-8H2,1-5H3,(H,13,19)(H,17,18)
InChIKeyCFFROTHFSDOEDY-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.36
Rot. Bonds6

About 2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid

2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62822227) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62822227
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)NCCC(=O)N(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-6-15(12(2,3)10(17)18)11(19)13-8-7-9(16)14(4)5/h6-8H2,1-5H3,(H,13,19)(H,17,18)
InChIKeyCFFROTHFSDOEDY-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

2-[ethyl-[3-(ethylamino)propylcarbamoyl]amino]-2-methylpropanoic acid
CID 62820771
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl-ethylamino]-2-methylpropanoic acid
CID 62978545
2-[ethyl(4-methoxybutylcarbamoyl)amino]-2-methylpropanoic acid
CID 55123707
2-[ethyl(2-methylprop-2-enylcarbamoyl)amino]-2-methylpropanoic acid
CID 114618190
2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 114167559
2-[ethyl(2-pyridin-4-ylethylcarbamoyl)amino]-2-methylpropanoic acid
CID 62821296
2-[ethyl-[2-(oxolan-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 55123659
2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 80689332
2-[ethyl-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 114114333
2-[ethyl-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 63824166
2-[ethyl-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 114184442
2-amino-N-[3-(dimethylamino)-3-oxopropyl]-2-methylbutanamide
CID 79797030

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid (CID 62822227) is 2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(C(=O)NCCC(=O)N(C)C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is CFFROTHFSDOEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-6-15(12(2,3)10(17)18)11(19)13-8-7-9(16)14(4)5/h6-8H2,1-5H3,(H,13,19)(H,17,18).
What are the key properties of 2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid?
2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic 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 2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62822227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).