4-(butan-2-ylamino)-4-oxobutanoic acid

C8H15NO3 — CID 16642041

IUPAC4-(butan-2-ylamino)-4-oxobutanoic acid
SMILESCCC(C)NC(=O)CCC(=O)O
InChIInChI=1S/C8H15NO3/c1-3-6(2)9-7(10)4-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyAQMULLYEADNVQR-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.77
Rot. Bonds5

About 4-(butan-2-ylamino)-4-oxobutanoic acid

4-(butan-2-ylamino)-4-oxobutanoic acid (PubChem CID 16642041) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(butan-2-ylamino)-4-oxobutanoic acid
PubChem CID16642041
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-(butan-2-ylamino)-4-oxobutanoic acid
SMILESCCC(C)NC(=O)CCC(=O)O
InChIInChI=1S/C8H15NO3/c1-3-6(2)9-7(10)4-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyAQMULLYEADNVQR-UHFFFAOYSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(butan-2-ylamino)-4-oxobutanoic acid (CID 16642041) is 4-(butan-2-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(butan-2-ylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(butan-2-ylamino)-4-oxobutanoic acid is CCC(C)NC(=O)CCC(=O)O.
What is the InChIKey of 4-(butan-2-ylamino)-4-oxobutanoic acid?
The InChIKey is AQMULLYEADNVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-6(2)9-7(10)4-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 4-(butan-2-ylamino)-4-oxobutanoic acid?
4-(butan-2-ylamino)-4-oxobutanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 16642041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).