4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid

C12H20N2O3 — CID 65285527

IUPAC4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid
SMILESC#CCNC(=O)NCCC(C)(C)CCC(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-8-13-11(17)14-9-7-12(2,3)6-5-10(15)16/h1H,5-9H2,2-3H3,(H,15,16)(H2,13,14,17)
InChIKeyOSPAVGJCJSSWFA-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.20
Rot. Bonds7

About 4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid

4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid (PubChem CID 65285527) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid
PubChem CID65285527
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid
SMILESC#CCNC(=O)NCCC(C)(C)CCC(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-8-13-11(17)14-9-7-12(2,3)6-5-10(15)16/h1H,5-9H2,2-3H3,(H,15,16)(H2,13,14,17)
InChIKeyOSPAVGJCJSSWFA-UHFFFAOYSA-N
XLogP1.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
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'}

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Related Compounds

4,4-dimethyl-6-[[3-(methylamino)-3-oxopropyl]carbamoylamino]hexanoic acid
CID 65287428
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
6-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]-4,4-dimethylhexanoic acid
CID 65287278
4,4-dimethyl-6-(propan-2-ylcarbamoylamino)hexanoic acid
CID 65284966
6-(but-3-ynylamino)-4,4-dimethylhexanoic acid
CID 65287661
4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid
CID 83142689
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
4,4-dimethyl-6-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]hexanoic acid
CID 65290131
4,4-dimethyl-6-(propanoylamino)hexanoic acid
CID 65284298
4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid
CID 65288816
6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid
CID 65286127
1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
CID 3089827

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid (CID 65285527) is 4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid is C#CCNC(=O)NCCC(C)(C)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid?
The InChIKey is OSPAVGJCJSSWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-8-13-11(17)14-9-7-12(2,3)6-5-10(15)16/h1H,5-9H2,2-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid?
4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 65285527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).