2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid

C13H21N3O3 — CID 105419566

IUPAC2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCC1(N(C)C)CCC1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-4-6-10(11(17)18)15-12(19)14-9-13(16(2)3)7-5-8-13/h1,10H,5-9H2,2-3H3,(H,17,18)(H2,14,15,19)
InChIKeyAHNQIXFRVFEASH-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.25
Rot. Bonds6

About 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid

2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid (PubChem CID 105419566) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid
PubChem CID105419566
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCC1(N(C)C)CCC1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-4-6-10(11(17)18)15-12(19)14-9-13(16(2)3)7-5-8-13/h1,10H,5-9H2,2-3H3,(H,17,18)(H2,14,15,19)
InChIKeyAHNQIXFRVFEASH-UHFFFAOYSA-N
XLogP0.25
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanoic acid
CID 107567774
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid
CID 105419575
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]hexanoic acid
CID 105419510
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 105419519
(2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid
CID 83113497
1-[[1-(dimethylamino)cyclobutyl]methyl]-3-propan-2-ylurea
CID 105408997
(2S)-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]hexanoic acid
CID 107146456
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid
CID 113450709
2-cyclopropyl-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]acetic acid
CID 83114452
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid
CID 106900412
4-[[1-(dimethylamino)cyclobutyl]methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103499360
2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid
CID 116644889

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid?
The IUPAC name of 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid (CID 105419566) is 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid.
What is the SMILES notation for 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid?
The canonical SMILES for 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid is C#CCC(NC(=O)NCC1(N(C)C)CCC1)C(=O)O.
What is the InChIKey of 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid?
The InChIKey is AHNQIXFRVFEASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-6-10(11(17)18)15-12(19)14-9-13(16(2)3)7-5-8-13/h1,10H,5-9H2,2-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid?
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid has a molecular weight of 267.33 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid is sourced from PubChem (CID 105419566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).