2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid

C12H23N3O4 — CID 106917283

IUPAC2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
SMILESCNC(=O)C(C)CN(C)C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-8(11(17)18)5-6-14-12(19)15(4)7-9(2)10(16)13-3/h8-9H,5-7H2,1-4H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyJKYGWYZXBIZENH-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.12
Rot. Bonds7

About 2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid

2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid (PubChem CID 106917283) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
PubChem CID106917283
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
SMILESCNC(=O)C(C)CN(C)C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-8(11(17)18)5-6-14-12(19)15(4)7-9(2)10(16)13-3/h8-9H,5-7H2,1-4H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyJKYGWYZXBIZENH-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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Related Compounds

4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541128
(2R)-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917286
2-methyl-3-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 106916265
4-[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541817
(2R)-5-amino-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-5-oxopentanoic acid
CID 107831208
4-methoxy-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917206
3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917289
2-methyl-4-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 80541149
4-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541797
5-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanoic acid
CID 106917295
2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid
CID 106917378
2-methyl-5-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]pentanoic acid
CID 104686710

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid (CID 106917283) is 2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid is CNC(=O)C(C)CN(C)C(=O)NCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid?
The InChIKey is JKYGWYZXBIZENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-8(11(17)18)5-6-14-12(19)15(4)7-9(2)10(16)13-3/h8-9H,5-7H2,1-4H3,(H,13,16)(H,14,19)(H,17,18).
What are the key properties of 2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid?
2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic 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-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 106917283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).