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

C12H23N3O5 — CID 106917289

IUPAC3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
SMILESCNC(=O)C(C)CN(C)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(10(18)13-3)6-15(4)11(19)14-7-12(2,20)5-9(16)17/h8,20H,5-7H2,1-4H3,(H,13,18)(H,14,19)(H,16,17)
InChIKeyVKVFPAJROBXDBK-UHFFFAOYSA-N
MW289.33 g/mol
LogP-0.76
Rot. Bonds7

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

3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid (PubChem CID 106917289) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
PubChem CID106917289
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
SMILESCNC(=O)C(C)CN(C)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(10(18)13-3)6-15(4)11(19)14-7-12(2,20)5-9(16)17/h8,20H,5-7H2,1-4H3,(H,13,18)(H,14,19)(H,16,17)
InChIKeyVKVFPAJROBXDBK-UHFFFAOYSA-N
XLogP-0.76
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-[[2-hydroxypropyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 66002629
4-(dimethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002994
2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917283
4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66000804
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
4-[[butan-2-yl(ethyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002009
3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid
CID 66002435
3-[[2-(tert-butylamino)acetyl]-methylamino]-N,2-dimethylpropanamide
CID 103722241
N,2-dimethyl-3-[methyl-[2-methyl-2-(methylamino)propanoyl]amino]propanamide
CID 106915340
(2R)-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917286
4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001414
5-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanoic acid
CID 106917295

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid (CID 106917289) is 3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid is CNC(=O)C(C)CN(C)C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid?
The InChIKey is VKVFPAJROBXDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-8(10(18)13-3)6-15(4)11(19)14-7-12(2,20)5-9(16)17/h8,20H,5-7H2,1-4H3,(H,13,18)(H,14,19)(H,16,17).
What are the key properties of 3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of -0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 106917289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).