4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid

C9H17NO3 — CID 18724684

IUPAC4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid
SMILESCCC(C)N(C)C(=O)CCC(=O)O
InChIInChI=1S/C9H17NO3/c1-4-7(2)10(3)8(11)5-6-9(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyVSAMRWAAYOELBJ-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.11
Rot. Bonds5

About 4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid

4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid (PubChem CID 18724684) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid
PubChem CID18724684
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid
SMILESCCC(C)N(C)C(=O)CCC(=O)O
InChIInChI=1S/C9H17NO3/c1-4-7(2)10(3)8(11)5-6-9(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyVSAMRWAAYOELBJ-UHFFFAOYSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid (CID 18724684) is 4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid is CCC(C)N(C)C(=O)CCC(=O)O.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is VSAMRWAAYOELBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-7(2)10(3)8(11)5-6-9(12)13/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid?
4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18724684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).