3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid

C12H23N3O4 — CID 55123161

IUPAC3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
SMILESCCCNC(=O)CNC(=O)N(CC)CC(C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-6-13-10(16)7-14-12(19)15(5-2)8-9(3)11(17)18/h9H,4-8H2,1-3H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyKZJUXEBBMFZPHY-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.26
Rot. Bonds8

About 3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid

3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid (PubChem CID 55123161) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
PubChem CID55123161
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
SMILESCCCNC(=O)CNC(=O)N(CC)CC(C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-6-13-10(16)7-14-12(19)15(5-2)8-9(3)11(17)18/h9H,4-8H2,1-3H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyKZJUXEBBMFZPHY-UHFFFAOYSA-N
XLogP0.26
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62854096
2-(diethylcarbamoylamino)-N-propylacetamide
CID 115575868
3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid
CID 115356740
3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278
3-[ethyl-[2-oxo-2-(propylamino)ethyl]amino]-2-methylpropanoic acid
CID 62852615
3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 113494161
3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853197
2-methyl-3-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]propanoic acid
CID 62669389
3-[ethyl(2-methoxypropylcarbamoyl)amino]-2-methylpropanoic acid
CID 102699590
3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid
CID 114128529
1-ethyl-1-(2-ethylbutyl)-3-propylurea
CID 115583094
3-[ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854086

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid (CID 55123161) is 3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid is CCCNC(=O)CNC(=O)N(CC)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is KZJUXEBBMFZPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-4-6-13-10(16)7-14-12(19)15(5-2)8-9(3)11(17)18/h9H,4-8H2,1-3H3,(H,13,16)(H,14,19)(H,17,18).
What are the key properties of 3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 55123161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).