3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid

C12H23N3O4 — CID 4541394

IUPAC3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
SMILESCC(C)C(NC(=O)NCCN1CCOCC1)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-9(2)10(11(16)17)14-12(18)13-3-4-15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyNLPMUULWYXFSSZ-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.27
Rot. Bonds6

About 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid

3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid (PubChem CID 4541394) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
PubChem CID4541394
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
SMILESCC(C)C(NC(=O)NCCN1CCOCC1)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-9(2)10(11(16)17)14-12(18)13-3-4-15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyNLPMUULWYXFSSZ-UHFFFAOYSA-N
XLogP-0.27
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid (CID 4541394) is 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid is CC(C)C(NC(=O)NCCN1CCOCC1)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid?
The InChIKey is NLPMUULWYXFSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-9(2)10(11(16)17)14-12(18)13-3-4-15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid?
3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 4541394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).