2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid

C12H19N3O4 — CID 106279306

IUPAC2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCC(C)(C)C(=O)NC)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-5-6-8(9(16)17)15-11(19)14-7-12(2,3)10(18)13-4/h1,8H,6-7H2,2-4H3,(H,13,18)(H,16,17)(H2,14,15,19)
InChIKeyMCBKRRNDQTXTMU-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.47
Rot. Bonds6

About 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid

2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid (PubChem CID 106279306) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid
PubChem CID106279306
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCC(C)(C)C(=O)NC)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-5-6-8(9(16)17)15-11(19)14-7-12(2,3)10(18)13-4/h1,8H,6-7H2,2-4H3,(H,13,18)(H,16,17)(H2,14,15,19)
InChIKeyMCBKRRNDQTXTMU-UHFFFAOYSA-N
XLogP-0.47
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]butanedioic acid
CID 106279378
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid
CID 106279376
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
CID 106279362
2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid
CID 116644889
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
3-(tert-butylcarbamoylamino)-N,2,2-trimethylpropanamide
CID 103822805
(2R)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]butanedioic acid
CID 114167574
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid
CID 105419566
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid
CID 106900412
(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid
CID 162474842
2-(carbamoylamino)pent-4-ynoic acid
CID 56660957

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid?
The IUPAC name of 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid (CID 106279306) is 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid.
What is the SMILES notation for 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid?
The canonical SMILES for 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid is C#CCC(NC(=O)NCC(C)(C)C(=O)NC)C(=O)O.
What is the InChIKey of 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid?
The InChIKey is MCBKRRNDQTXTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-5-6-8(9(16)17)15-11(19)14-7-12(2,3)10(18)13-4/h1,8H,6-7H2,2-4H3,(H,13,18)(H,16,17)(H2,14,15,19).
What are the key properties of 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid?
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid is sourced from PubChem (CID 106279306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).