3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate

C9H16NO5- — CID 5191579

IUPAC3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)[O-]
InChIInChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1
InChIKeyGHOKWGTUZJEAQD-UHFFFAOYSA-M
MW218.23 g/mol
LogP-2.38
Rot. Bonds6

About 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate

3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate (PubChem CID 5191579) has the molecular formula C9H16NO5- and a molecular weight of 218.23 g/mol. Its IUPAC name is 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate.

Molecular Properties

Compound Name3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate
PubChem CID5191579
Molecular FormulaC9H16NO5-
Molecular Weight218.23 g/mol
Exact Mass218.10
IUPAC Name3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)[O-]
InChIInChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1
InChIKeyGHOKWGTUZJEAQD-UHFFFAOYSA-M
XLogP-2.38
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-2.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate?
The IUPAC name of 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate (CID 5191579) is 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate.
What is the SMILES notation for 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate?
The canonical SMILES for 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate is CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].
What is the InChIKey of 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate?
The InChIKey is GHOKWGTUZJEAQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1.
What are the key properties of 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate?
3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate has a molecular weight of 218.23 g/mol, XLogP of -2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate is sourced from PubChem (CID 5191579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).