2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid

C12H22N2O4 — CID 114108655

IUPAC2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid
SMILESCC1CC(NC(=O)N(C)CC(C)C(=O)O)CCO1
InChIInChI=1S/C12H22N2O4/c1-8(11(15)16)7-14(3)12(17)13-10-4-5-18-9(2)6-10/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyVEPZOPNGPNKXAI-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.92
Rot. Bonds4

About 2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid (PubChem CID 114108655) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid
PubChem CID114108655
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid
SMILESCC1CC(NC(=O)N(C)CC(C)C(=O)O)CCO1
InChIInChI=1S/C12H22N2O4/c1-8(11(15)16)7-14(3)12(17)13-10-4-5-18-9(2)6-10/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyVEPZOPNGPNKXAI-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid (CID 114108655) is 2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid is CC1CC(NC(=O)N(C)CC(C)C(=O)O)CCO1.
What is the InChIKey of 2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid?
The InChIKey is VEPZOPNGPNKXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(11(15)16)7-14(3)12(17)13-10-4-5-18-9(2)6-10/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 114108655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).