2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid

C13H23N3O5 — CID 105419575

IUPAC2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid
SMILESCN(C)C1(CNC(=O)NC(CCC(=O)O)C(=O)O)CCC1
InChIInChI=1S/C13H23N3O5/c1-16(2)13(6-3-7-13)8-14-12(21)15-9(11(19)20)4-5-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H,19,20)(H2,14,15,21)
InChIKeyJXFSAAYPBQSINJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.09
Rot. Bonds8

About 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid

2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid (PubChem CID 105419575) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid
PubChem CID105419575
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid
SMILESCN(C)C1(CNC(=O)NC(CCC(=O)O)C(=O)O)CCC1
InChIInChI=1S/C13H23N3O5/c1-16(2)13(6-3-7-13)8-14-12(21)15-9(11(19)20)4-5-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H,19,20)(H2,14,15,21)
InChIKeyJXFSAAYPBQSINJ-UHFFFAOYSA-N
XLogP0.09
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanoic acid
CID 107567774
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]hexanoic acid
CID 105419510
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 105419519
(2S)-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]hexanoic acid
CID 107146456
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid
CID 105419566
(2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid
CID 83113497
1-[[1-(dimethylamino)cyclobutyl]methyl]-3-propan-2-ylurea
CID 105408997
3-[[1-(dimethylamino)cyclobutyl]methylamino]propanoic acid
CID 105416372
2-cyclopropyl-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]acetic acid
CID 83114452
2-[[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 105419658
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2R)-5-amino-2-[(1-methylcyclopentyl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107830897

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid (CID 105419575) is 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid is CN(C)C1(CNC(=O)NC(CCC(=O)O)C(=O)O)CCC1.
What is the InChIKey of 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid?
The InChIKey is JXFSAAYPBQSINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-16(2)13(6-3-7-13)8-14-12(21)15-9(11(19)20)4-5-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)(H,19,20)(H2,14,15,21).
What are the key properties of 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid?
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid has a molecular weight of 301.34 g/mol, XLogP of 0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 105419575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).