4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid

C13H23N3O4 — CID 63286688

IUPAC4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCOCCN(CCC#N)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H23N3O4/c1-13(2,6-5-11(17)18)15-12(19)16(8-4-7-14)9-10-20-3/h4-6,8-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeySIOMORSZKUWGDP-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.20
Rot. Bonds9

About 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid

4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 63286688) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid
PubChem CID63286688
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCOCCN(CCC#N)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H23N3O4/c1-13(2,6-5-11(17)18)15-12(19)16(8-4-7-14)9-10-20-3/h4-6,8-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeySIOMORSZKUWGDP-UHFFFAOYSA-N
XLogP1.20
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 55220407
3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid
CID 63286649
N-(2-cyanoethyl)-N-(2-methoxyethyl)-4,4-dimethylpentanamide
CID 113239763
4-[[2-ethoxyethyl(ethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 63690077
4-[[ethyl(propyl)carbamoyl]amino]-4-methylpentanoic acid
CID 62048521
3-chloro-N-[2-cyanoethyl(2-methoxyethyl)carbamoyl]propanamide
CID 63286811
5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 63285346
4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid
CID 63286647
(2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 63286518
(2R)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756766
1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63285915
3-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63286955

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid (CID 63286688) is 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid is COCCN(CCC#N)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is SIOMORSZKUWGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-13(2,6-5-11(17)18)15-12(19)16(8-4-7-14)9-10-20-3/h4-6,8-10H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid?
4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 285.34 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 63286688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).