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

C12H22N2O4 — CID 66002435

IUPAC3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid
SMILESCC1CC1CN(C)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-8-4-9(8)6-14(3)11(17)13-7-12(2,18)5-10(15)16/h8-9,18H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyTXRNYVRODGLXTE-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.51
Rot. Bonds6

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

3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 66002435) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid
PubChem CID66002435
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid
SMILESCC1CC1CN(C)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-8-4-9(8)6-14(3)11(17)13-7-12(2,18)5-10(15)16/h8-9,18H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyTXRNYVRODGLXTE-UHFFFAOYSA-N
XLogP0.51
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid (CID 66002435) is 3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid is CC1CC1CN(C)C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is TXRNYVRODGLXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8-4-9(8)6-14(3)11(17)13-7-12(2,18)5-10(15)16/h8-9,18H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 66002435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).