2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid

C12H23N3O4 — CID 65223396

IUPAC2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid
SMILESCCN(CC(=O)NC)C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C12H23N3O4/c1-5-15(7-10(16)13-4)12(19)14-6-9(8(2)3)11(17)18/h8-9H,5-7H2,1-4H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyVNLCBPDVWCCRQO-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.12
Rot. Bonds7

About 2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid

2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 65223396) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid
PubChem CID65223396
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid
SMILESCCN(CC(=O)NC)C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C12H23N3O4/c1-5-15(7-10(16)13-4)12(19)14-6-9(8(2)3)11(17)18/h8-9H,5-7H2,1-4H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyVNLCBPDVWCCRQO-UHFFFAOYSA-N
XLogP0.12
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid (CID 65223396) is 2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid is CCN(CC(=O)NC)C(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is VNLCBPDVWCCRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-5-15(7-10(16)13-4)12(19)14-6-9(8(2)3)11(17)18/h8-9H,5-7H2,1-4H3,(H,13,16)(H,14,19)(H,17,18).
What are the key properties of 2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid?
2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65223396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).