3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid

C13H22N2O4 — CID 114227211

IUPAC3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid
SMILESC#CCC(CC)NC(=O)NCC(CC(=O)O)OCC
InChIInChI=1S/C13H22N2O4/c1-4-7-10(5-2)15-13(18)14-9-11(19-6-3)8-12(16)17/h1,10-11H,5-9H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyMPGLEOIEROZNRY-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.97
Rot. Bonds9

About 3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid

3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid (PubChem CID 114227211) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid
PubChem CID114227211
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid
SMILESC#CCC(CC)NC(=O)NCC(CC(=O)O)OCC
InChIInChI=1S/C13H22N2O4/c1-4-7-10(5-2)15-13(18)14-9-11(19-6-3)8-12(16)17/h1,10-11H,5-9H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyMPGLEOIEROZNRY-UHFFFAOYSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.97
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

3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 103158242
4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid
CID 114227219
2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 113477621
(2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide
CID 104864186
4-(2-aminopentanoylamino)-3-ethoxybutanoic acid
CID 114227038
N-hex-5-yn-3-yl-2-propan-2-yloxyacetamide
CID 115647124
4-[[cyclopropyl(propyl)carbamoyl]amino]-3-ethoxybutanoic acid
CID 114227148
3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid
CID 114227057
(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid
CID 104864322
3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid
CID 114227175
N-hex-5-yn-3-yl-3-methylpentanamide
CID 114876499
4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid
CID 114226857

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid (CID 114227211) is 3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid is C#CCC(CC)NC(=O)NCC(CC(=O)O)OCC.
What is the InChIKey of 3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid?
The InChIKey is MPGLEOIEROZNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-4-7-10(5-2)15-13(18)14-9-11(19-6-3)8-12(16)17/h1,10-11H,5-9H2,2-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid?
3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114227211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).