2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid

C11H16N2O5 — CID 113477621

IUPAC2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid
SMILESC#CCC(CC)NC(=O)NC(=O)COCC(=O)O
InChIInChI=1S/C11H16N2O5/c1-3-5-8(4-2)12-11(17)13-9(14)6-18-7-10(15)16/h1,8H,4-7H2,2H3,(H,15,16)(H2,12,13,14,17)
InChIKeyNJLHZDOSGLPYCZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.28
Rot. Bonds7

About 2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid

2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid (PubChem CID 113477621) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid
PubChem CID113477621
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid
SMILESC#CCC(CC)NC(=O)NC(=O)COCC(=O)O
InChIInChI=1S/C11H16N2O5/c1-3-5-8(4-2)12-11(17)13-9(14)6-18-7-10(15)16/h1,8H,4-7H2,2H3,(H,15,16)(H2,12,13,14,17)
InChIKeyNJLHZDOSGLPYCZ-UHFFFAOYSA-N
XLogP-0.28
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-(pentan-3-ylcarbamoylamino)ethoxy]acetic acid
CID 61328669
N-hex-5-yn-3-yl-2-propan-2-yloxyacetamide
CID 115647124
2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 61465594
2-[2-(octan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 61478499
3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid
CID 114227211
2-[2-(6-methylheptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 61470498
(2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide
CID 104864186
(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid
CID 104864322
2-[2-(4-methylsulfanylbutan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 113477618
N-hex-5-yn-3-yl-3-methylpentanamide
CID 114876499
2-[2-(3-ethylpentan-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 65041410
2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid
CID 113364079

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid (CID 113477621) is 2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid is C#CCC(CC)NC(=O)NC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid?
The InChIKey is NJLHZDOSGLPYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-3-5-8(4-2)12-11(17)13-9(14)6-18-7-10(15)16/h1,8H,4-7H2,2H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid?
2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid has a molecular weight of 256.26 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 113477621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).