2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid

C9H15NO6 — CID 123728829

IUPAC2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
SMILESCOC(=O)CCNC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO6/c1-16-8(13)4-5-10-6(9(14)15)2-3-7(11)12/h6,10H,2-5H2,1H3,(H,11,12)(H,14,15)
InChIKeyIUNHFJCXXZLFGE-UHFFFAOYSA-N
MW233.22 g/mol
LogP-0.54
Rot. Bonds8

About 2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid

2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid (PubChem CID 123728829) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
PubChem CID123728829
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
SMILESCOC(=O)CCNC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO6/c1-16-8(13)4-5-10-6(9(14)15)2-3-7(11)12/h6,10H,2-5H2,1H3,(H,11,12)(H,14,15)
InChIKeyIUNHFJCXXZLFGE-UHFFFAOYSA-N
XLogP-0.54
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxy-3-oxopropyl)amino]hexanoic acid
CID 103240369
(2S)-2-[2-(2-methoxyethoxy)ethylamino]pentanedioic acid
CID 175753969
2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
CID 87310434
(2S)-2-(3-deuteriopropylamino)pentanedioic acid
CID 141245026
(2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid
CID 67577410
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid
CID 162136670
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid?
The IUPAC name of 2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid (CID 123728829) is 2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid is COC(=O)CCNC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid?
The InChIKey is IUNHFJCXXZLFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6/c1-16-8(13)4-5-10-6(9(14)15)2-3-7(11)12/h6,10H,2-5H2,1H3,(H,11,12)(H,14,15).
What are the key properties of 2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid?
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid has a molecular weight of 233.22 g/mol, XLogP of -0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid is sourced from PubChem (CID 123728829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).