4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid

C12H22N2O5 — CID 81069497

IUPAC4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)CN(CC)C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-14(8-11(17)19-5-2)12(18)13-7-9(3)6-10(15)16/h9H,4-8H2,1-3H3,(H,13,18)(H,15,16)
InChIKeyWRAITAJYAYFAJF-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.69
Rot. Bonds8

About 4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid

4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 81069497) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID81069497
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)CN(CC)C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-14(8-11(17)19-5-2)12(18)13-7-9(3)6-10(15)16/h9H,4-8H2,1-3H3,(H,13,18)(H,15,16)
InChIKeyWRAITAJYAYFAJF-UHFFFAOYSA-N
XLogP0.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 62965168
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069914
(2R)-2-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009643
4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid
CID 114263858
4-(ethoxycarbonylamino)-3-methylbutanoic acid
CID 81065891
3-cyclopropyl-3-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]propanoic acid
CID 82002217
5-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686480
3-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428627
(2R)-4-amino-2-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827068
2-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 55002240
4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 81069035
2-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 55002388

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid (CID 81069497) is 4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid is CCOC(=O)CN(CC)C(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is WRAITAJYAYFAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-4-14(8-11(17)19-5-2)12(18)13-7-9(3)6-10(15)16/h9H,4-8H2,1-3H3,(H,13,18)(H,15,16).
What are the key properties of 4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid?
4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81069497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).