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

C9H16NO5- — CID 6997253

IUPAC3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCC(C)(CO)[C@H](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/t7-/m1/s1
InChIKeyGHOKWGTUZJEAQD-SSDOTTSWSA-M
MW218.23 g/mol
LogP-2.38
Rot. Bonds6

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

3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (PubChem CID 6997253) has the molecular formula C9H16NO5- and a molecular weight of 218.23 g/mol. Its IUPAC name is 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.

Molecular Properties

Compound Name3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
PubChem CID6997253
Molecular FormulaC9H16NO5-
Molecular Weight218.23 g/mol
Exact Mass218.10
IUPAC Name3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCC(C)(CO)[C@H](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/t7-/m1/s1
InChIKeyGHOKWGTUZJEAQD-SSDOTTSWSA-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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Related Compounds

calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 23615430
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 155678458
calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate
CID 18510096
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate
CID 141239116
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate
CID 163216955
calcium;bis(3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate);3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 173090351
tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))
CID 173212028
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311
(2S)-N-(3-amino-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125211
CID 172837539
CID 172837539

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The IUPAC name of 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (CID 6997253) is 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.
What is the SMILES notation for 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The canonical SMILES for 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is CC(C)(CO)[C@H](O)C(=O)NCCC(=O)[O-].
What is the InChIKey of 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The InChIKey is GHOKWGTUZJEAQD-SSDOTTSWSA-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/t7-/m1/s1.
What are the key properties of 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
3-[[(2S)-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-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is sourced from PubChem (CID 6997253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).