3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid

C12H20N2O3 — CID 81069523

IUPAC3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid
SMILESC#CC(C)(C)NC(=O)NCC(CC)CC(=O)O
InChIInChI=1S/C12H20N2O3/c1-5-9(7-10(15)16)8-13-11(17)14-12(3,4)6-2/h2,9H,5,7-8H2,1,3-4H3,(H,15,16)(H2,13,14,17)
InChIKeySVSMYMUVKIAGMC-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.20
Rot. Bonds6

About 3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid

3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid (PubChem CID 81069523) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid
PubChem CID81069523
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid
SMILESC#CC(C)(C)NC(=O)NCC(CC)CC(=O)O
InChIInChI=1S/C12H20N2O3/c1-5-9(7-10(15)16)8-13-11(17)14-12(3,4)6-2/h2,9H,5,7-8H2,1,3-4H3,(H,15,16)(H2,13,14,17)
InChIKeySVSMYMUVKIAGMC-UHFFFAOYSA-N
XLogP1.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid
CID 106097804
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
CID 114167594
3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81072041
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 81066904
3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
CID 81069957
3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid
CID 114618121
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
CID 81072494
2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid
CID 66175118
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pentanoic acid
CID 81069323
3-[[(2-aminoacetyl)amino]methyl]pentanoic acid
CID 81072834
(3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid
CID 106232296
3-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069215

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid (CID 81069523) is 3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid is C#CC(C)(C)NC(=O)NCC(CC)CC(=O)O.
What is the InChIKey of 3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is SVSMYMUVKIAGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-9(7-10(15)16)8-13-11(17)14-12(3,4)6-2/h2,9H,5,7-8H2,1,3-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid?
3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 81069523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).