2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid

C9H15NO8 — CID 59941977

IUPAC2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCOO)C(=O)O
InChIInChI=1S/C9H15NO8/c11-7(12)4-10(5-8(13)14)6(9(15)16)2-1-3-18-17/h6,17H,1-5H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyXUDQCFZECJXABY-UHFFFAOYSA-N
MW265.22 g/mol
LogP-0.82
Rot. Bonds10

About 2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid

2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid (PubChem CID 59941977) has the molecular formula C9H15NO8 and a molecular weight of 265.22 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid
PubChem CID59941977
Molecular FormulaC9H15NO8
Molecular Weight265.22 g/mol
Exact Mass265.08
IUPAC Name2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCOO)C(=O)O
InChIInChI=1S/C9H15NO8/c11-7(12)4-10(5-8(13)14)6(9(15)16)2-1-3-18-17/h6,17H,1-5H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyXUDQCFZECJXABY-UHFFFAOYSA-N
XLogP-0.82
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid
CID 123429639
copper 2-[bis(carboxymethyl)amino]pentanedioic acid
CID 91664372
2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
CID 176827256
2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
CID 102163683
(2S)-2-[bis(carboxymethyl)amino]butanoic acid
CID 18664115
trisodium;(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropanoic acid
CID 91979731
2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674
(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
CID 90249102
2,7-bis(diethylamino)octanedioic acid
CID 175151576
2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid
CID 165376598
(2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid
CID 59906114
2-(diethylamino)heptanoic acid
CID 43803668

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid (CID 59941977) is 2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid is O=C(O)CN(CC(=O)O)C(CCCOO)C(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid?
The InChIKey is XUDQCFZECJXABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO8/c11-7(12)4-10(5-8(13)14)6(9(15)16)2-1-3-18-17/h6,17H,1-5H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid?
2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid has a molecular weight of 265.22 g/mol, XLogP of -0.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-5-hydroperoxypentanoic acid is sourced from PubChem (CID 59941977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).