2,2,3-tris(methylamino)-6-oxoheptanoic acid

C10H21N3O3 — CID 87966161

IUPAC2,2,3-tris(methylamino)-6-oxoheptanoic acid
SMILESCNC(CCC(C)=O)C(NC)(NC)C(=O)O
InChIInChI=1S/C10H21N3O3/c1-7(14)5-6-8(11-2)10(12-3,13-4)9(15)16/h8,11-13H,5-6H2,1-4H3,(H,15,16)
InChIKeyXVXHVZWFBPMKAM-UHFFFAOYSA-N
MW231.30 g/mol
LogP-0.84
Rot. Bonds8

About 2,2,3-tris(methylamino)-6-oxoheptanoic acid

2,2,3-tris(methylamino)-6-oxoheptanoic acid (PubChem CID 87966161) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2,2,3-tris(methylamino)-6-oxoheptanoic acid.

Molecular Properties

Compound Name2,2,3-tris(methylamino)-6-oxoheptanoic acid
PubChem CID87966161
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name2,2,3-tris(methylamino)-6-oxoheptanoic acid
SMILESCNC(CCC(C)=O)C(NC)(NC)C(=O)O
InChIInChI=1S/C10H21N3O3/c1-7(14)5-6-8(11-2)10(12-3,13-4)9(15)16/h8,11-13H,5-6H2,1-4H3,(H,15,16)
InChIKeyXVXHVZWFBPMKAM-UHFFFAOYSA-N
XLogP-0.84
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(methylamino)heptan-2-one
CID 116956117
2,2-difluoro-3-hydroxy-6-oxoheptanoic acid
CID 11217802
(3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid
CID 162842252
20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid
CID 166668472
N,2,6-trimethyl-2-methylsulfonylhept-6-en-3-amine
CID 105039485
ethyl (2S)-2-(methylamino)-5-oxohexanoate
CID 118582584
5-(methylamino)-5-(2,3,5,6-tetramethylphenyl)pentan-2-one
CID 116956164
(5S)-5-methyl-7-(methylamino)heptan-2-one
CID 89328211
6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 58339043
(5S)-5-hydroxyhexan-2-one
CID 11491928
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744

Frequently Asked Questions

What is the IUPAC name of 2,2,3-tris(methylamino)-6-oxoheptanoic acid?
The IUPAC name of 2,2,3-tris(methylamino)-6-oxoheptanoic acid (CID 87966161) is 2,2,3-tris(methylamino)-6-oxoheptanoic acid.
What is the SMILES notation for 2,2,3-tris(methylamino)-6-oxoheptanoic acid?
The canonical SMILES for 2,2,3-tris(methylamino)-6-oxoheptanoic acid is CNC(CCC(C)=O)C(NC)(NC)C(=O)O.
What is the InChIKey of 2,2,3-tris(methylamino)-6-oxoheptanoic acid?
The InChIKey is XVXHVZWFBPMKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-7(14)5-6-8(11-2)10(12-3,13-4)9(15)16/h8,11-13H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2,2,3-tris(methylamino)-6-oxoheptanoic acid?
2,2,3-tris(methylamino)-6-oxoheptanoic acid has a molecular weight of 231.30 g/mol, XLogP of -0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris(methylamino)-6-oxoheptanoic acid is sourced from PubChem (CID 87966161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).