2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid

C8H17NO10Si — CID 175525005

IUPAC2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NCC(O)COO[Si](O)(O)O)C(=O)O
InChIInChI=1S/C8H17NO10Si/c10-5(4-18-19-20(15,16)17)3-9-6(8(13)14)1-2-7(11)12/h5-6,9-10,15-17H,1-4H2,(H,11,12)(H,13,14)
InChIKeyDARJEECOZSDKDO-UHFFFAOYSA-N
MW315.31 g/mol
LogP-3.38
Rot. Bonds11

About 2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid

2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid (PubChem CID 175525005) has the molecular formula C8H17NO10Si and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid
PubChem CID175525005
Molecular FormulaC8H17NO10Si
Molecular Weight315.31 g/mol
Exact Mass315.06
IUPAC Name2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NCC(O)COO[Si](O)(O)O)C(=O)O
InChIInChI=1S/C8H17NO10Si/c10-5(4-18-19-20(15,16)17)3-9-6(8(13)14)1-2-7(11)12/h5-6,9-10,15-17H,1-4H2,(H,11,12)(H,13,14)
InChIKeyDARJEECOZSDKDO-UHFFFAOYSA-N
XLogP-3.38
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.31
LogP ≤ 5-3.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid
CID 40548603
(2S)-2-(2,3,4,5-tetrahydroxypentylamino)pentanedioic acid
CID 54012869
2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
CID 21120733
(2S)-2-[[(2S)-2-(2-aminoethylamino)-2-carboxyethyl]amino]pentanedioic acid
CID 129095324
azane;2-(carboxymethylamino)pentanedioic acid;iron
CID 174849848
(2S)-2-[2-(2-methoxyethoxy)ethylamino]pentanedioic acid
CID 175753969
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829
(2S)-2-(2-ethylhexylamino)pentanedioic acid
CID 87572097
(2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid
CID 118468848
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
2-[(dimethylamino)methylamino]pentanedioic acid
CID 175015429

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid?
The IUPAC name of 2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid (CID 175525005) is 2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid is O=C(O)CCC(NCC(O)COO[Si](O)(O)O)C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid?
The InChIKey is DARJEECOZSDKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO10Si/c10-5(4-18-19-20(15,16)17)3-9-6(8(13)14)1-2-7(11)12/h5-6,9-10,15-17H,1-4H2,(H,11,12)(H,13,14).
What are the key properties of 2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid?
2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid has a molecular weight of 315.31 g/mol, XLogP of -3.38, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid is sourced from PubChem (CID 175525005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).