4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid

C8H15NO4 — CID 87319904

IUPAC4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid
SMILESCOC(=O)N(C)CC(C)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-6(4-7(10)11)5-9(2)8(12)13-3/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyQHPSGHLOVPZKES-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.80
Rot. Bonds4

About 4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid

4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid (PubChem CID 87319904) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid
PubChem CID87319904
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid
SMILESCOC(=O)N(C)CC(C)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-6(4-7(10)11)5-9(2)8(12)13-3/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyQHPSGHLOVPZKES-UHFFFAOYSA-N
XLogP0.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid (CID 87319904) is 4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid is COC(=O)N(C)CC(C)CC(=O)O.
What is the InChIKey of 4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid?
The InChIKey is QHPSGHLOVPZKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-6(4-7(10)11)5-9(2)8(12)13-3/h6H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid?
4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxycarbonyl(methyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 87319904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).