3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid

C13H27NO6 — CID 89329611

IUPAC3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid
SMILESCC(C)(C)C(CCO)C(O)C(NCCC(=O)O)C(O)O
InChIInChI=1S/C13H27NO6/c1-13(2,3)8(5-7-15)11(18)10(12(19)20)14-6-4-9(16)17/h8,10-12,14-15,18-20H,4-7H2,1-3H3,(H,16,17)
InChIKeySPDMSCRYNUBULO-UHFFFAOYSA-N
MW293.36 g/mol
LogP-0.86
Rot. Bonds9

About 3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid

3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid (PubChem CID 89329611) has the molecular formula C13H27NO6 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid
PubChem CID89329611
Molecular FormulaC13H27NO6
Molecular Weight293.36 g/mol
Exact Mass293.18
IUPAC Name3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid
SMILESCC(C)(C)C(CCO)C(O)C(NCCC(=O)O)C(O)O
InChIInChI=1S/C13H27NO6/c1-13(2,3)8(5-7-15)11(18)10(12(19)20)14-6-4-9(16)17/h8,10-12,14-15,18-20H,4-7H2,1-3H3,(H,16,17)
InChIKeySPDMSCRYNUBULO-UHFFFAOYSA-N
XLogP-0.86
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.36
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(1-hydroxy-4-methylpentan-3-yl)amino]propanoic acid
CID 106349414
3,4-ditert-butylhexane-1,6-diol
CID 174460247
3-[[(2R)-2,4-dihydroxybutanoyl]amino]propanoic acid
CID 102529377
lithium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 174739358
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 172998146
3-[[carboxy(hydroxy)methyl]amino]propanoic acid
CID 87071682
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid
CID 174764133
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;gold
CID 176912960
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311
CID 172837539
CID 172837539

Frequently Asked Questions

What is the IUPAC name of 3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid (CID 89329611) is 3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid is CC(C)(C)C(CCO)C(O)C(NCCC(=O)O)C(O)O.
What is the InChIKey of 3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid?
The InChIKey is SPDMSCRYNUBULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO6/c1-13(2,3)8(5-7-15)11(18)10(12(19)20)14-6-4-9(16)17/h8,10-12,14-15,18-20H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid?
3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of -0.86, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,1,3-trihydroxy-4-(2-hydroxyethyl)-5,5-dimethylhexan-2-yl]amino]propanoic acid is sourced from PubChem (CID 89329611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).