3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid

C9H19NO5 — CID 107852533

IUPAC3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(CO)(CO)CO)C(=O)O
InChIInChI=1S/C9H19NO5/c1-8(2,7(14)15)3-10-9(4-11,5-12)6-13/h10-13H,3-6H2,1-2H3,(H,14,15)
InChIKeyWRQRUNIRLCUUHW-UHFFFAOYSA-N
MW221.25 g/mol
LogP-1.60
Rot. Bonds7

About 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid (PubChem CID 107852533) has the molecular formula C9H19NO5 and a molecular weight of 221.25 g/mol. Its IUPAC name is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid
PubChem CID107852533
Molecular FormulaC9H19NO5
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(CO)(CO)CO)C(=O)O
InChIInChI=1S/C9H19NO5/c1-8(2,7(14)15)3-10-9(4-11,5-12)6-13/h10-13H,3-6H2,1-2H3,(H,14,15)
InChIKeyWRQRUNIRLCUUHW-UHFFFAOYSA-N
XLogP-1.60
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2,2-dimethylpropanoic acid
CID 79624482
2,2-dimethyl-3-(methylamino)propanoic acid
CID 21458635
3-[(1-hydroxy-2-phenylpropan-2-yl)amino]-2,2-dimethylpropanoic acid
CID 105057934
3-hydroxy-2,2-dimethylpropanoic acid;silver
CID 87183588
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;hydrochloride
CID 22311667
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;λ2-stannane
CID 173200141
3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
CID 159359764
2,2-dimethyl-3-(2,2,2-trifluoroethylamino)propanoic acid
CID 79629822
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(methylamino)acetic acid
CID 23451902
carbonic acid;2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 137364523
2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methylpropanoic acid
CID 104643937
carbanide;2,2-dimethylbutanoic acid;yttrium
CID 58937622

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid (CID 107852533) is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(CO)(CO)CO)C(=O)O.
What is the InChIKey of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is WRQRUNIRLCUUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5/c1-8(2,7(14)15)3-10-9(4-11,5-12)6-13/h10-13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid?
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 221.25 g/mol, XLogP of -1.60, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107852533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).