3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid

C12H24N2O7 — CID 139375918

IUPAC3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid
SMILESCC(C)(C)OC(COC(=O)NCCC(=O)O)OC(N)CO
InChIInChI=1S/C12H24N2O7/c1-12(2,3)21-10(20-8(13)6-15)7-19-11(18)14-5-4-9(16)17/h8,10,15H,4-7,13H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyAVGKJYSILKRKKU-UHFFFAOYSA-N
MW308.33 g/mol
LogP-0.38
Rot. Bonds9

About 3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid

3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid (PubChem CID 139375918) has the molecular formula C12H24N2O7 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid
PubChem CID139375918
Molecular FormulaC12H24N2O7
Molecular Weight308.33 g/mol
Exact Mass308.16
IUPAC Name3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid
SMILESCC(C)(C)OC(COC(=O)NCCC(=O)O)OC(N)CO
InChIInChI=1S/C12H24N2O7/c1-12(2,3)21-10(20-8(13)6-15)7-19-11(18)14-5-4-9(16)17/h8,10,15H,4-7,13H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyAVGKJYSILKRKKU-UHFFFAOYSA-N
XLogP-0.38
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane
CID 144829391
3-(2,3-dihydroxypropoxycarbonylamino)propanoic acid
CID 155479234
ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 144829353
3-[2-(2-hydroxy-1-methoxyethoxy)butoxycarbonylamino]propanoic acid
CID 122451526
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
2-amino-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 87381606
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
CID 90360417
ethane;3-(methoxycarbonylamino)propanoic acid
CID 145468285
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid?
The IUPAC name of 3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid (CID 139375918) is 3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid?
The canonical SMILES for 3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid is CC(C)(C)OC(COC(=O)NCCC(=O)O)OC(N)CO.
What is the InChIKey of 3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid?
The InChIKey is AVGKJYSILKRKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O7/c1-12(2,3)21-10(20-8(13)6-15)7-19-11(18)14-5-4-9(16)17/h8,10,15H,4-7,13H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid?
3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid has a molecular weight of 308.33 g/mol, XLogP of -0.38, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 139375918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).