6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid

C16H32N2O9 — CID 172549205

IUPAC6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NC(COC(CO)CO)COC(CO)CO
InChIInChI=1S/C16H32N2O9/c19-6-13(7-20)26-10-12(11-27-14(8-21)9-22)18-16(25)17-5-3-1-2-4-15(23)24/h12-14,19-22H,1-11H2,(H,23,24)(H2,17,18,25)
InChIKeySNJIOZSIEJHNCK-UHFFFAOYSA-N
MW396.44 g/mol
LogP-1.96
Rot. Bonds17

About 6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid

6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid (PubChem CID 172549205) has the molecular formula C16H32N2O9 and a molecular weight of 396.44 g/mol. Its IUPAC name is 6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid
PubChem CID172549205
Molecular FormulaC16H32N2O9
Molecular Weight396.44 g/mol
Exact Mass396.21
IUPAC Name6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NC(COC(CO)CO)COC(CO)CO
InChIInChI=1S/C16H32N2O9/c19-6-13(7-20)26-10-12(11-27-14(8-21)9-22)18-16(25)17-5-3-1-2-4-15(23)24/h12-14,19-22H,1-11H2,(H,23,24)(H2,17,18,25)
InChIKeySNJIOZSIEJHNCK-UHFFFAOYSA-N
XLogP-1.96
TPSA177.81 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 5-1.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid with MolForge

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Related Compounds

4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid
CID 122022104
6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid
CID 63842379
6-(1-cyclopropylethylcarbamoylamino)hexanoic acid
CID 61197551
6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid
CID 3033251
6-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanoic acid
CID 82937405
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
CID 65048026
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
6-(3-methoxypropylcarbamoylamino)hexanoic acid
CID 61196708
7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid
CID 113477968
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193

Frequently Asked Questions

What is the IUPAC name of 6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid?
The IUPAC name of 6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid (CID 172549205) is 6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid?
The canonical SMILES for 6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)NC(COC(CO)CO)COC(CO)CO.
What is the InChIKey of 6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid?
The InChIKey is SNJIOZSIEJHNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O9/c19-6-13(7-20)26-10-12(11-27-14(8-21)9-22)18-16(25)17-5-3-1-2-4-15(23)24/h12-14,19-22H,1-11H2,(H,23,24)(H2,17,18,25).
What are the key properties of 6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid?
6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid has a molecular weight of 396.44 g/mol, XLogP of -1.96, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 172549205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).