2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid

C12H19NO4 — CID 120549003

IUPAC2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid
SMILESC=CCCC(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C12H19NO4/c1-2-3-6-10(14)13-11(12(15)16)9-5-4-7-17-8-9/h2,9,11H,1,3-8H2,(H,13,14)(H,15,16)
InChIKeyJUIYOVGCZLLAOV-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.95
Rot. Bonds6

About 2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid

2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid (PubChem CID 120549003) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid
PubChem CID120549003
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid
SMILESC=CCCC(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C12H19NO4/c1-2-3-6-10(14)13-11(12(15)16)9-5-4-7-17-8-9/h2,9,11H,1,3-8H2,(H,13,14)(H,15,16)
InChIKeyJUIYOVGCZLLAOV-UHFFFAOYSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-3-yl)-2-[[(E)-5-phenylpent-4-enoyl]amino]acetic acid
CID 120548857
2-[(2-cyclopentyloxyacetyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547465
2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547768
2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548156
2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547953
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548583
2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547875
2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid
CID 120547636
2-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547784
2-[[2-(1-methoxycyclobutyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690223
2-(oxan-3-yl)-2-(oxolane-2-carbonylamino)acetic acid
CID 120548683

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid (CID 120549003) is 2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid is C=CCCC(=O)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid?
The InChIKey is JUIYOVGCZLLAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-3-6-10(14)13-11(12(15)16)9-5-4-7-17-8-9/h2,9,11H,1,3-8H2,(H,13,14)(H,15,16).
What are the key properties of 2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid?
2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid has a molecular weight of 241.29 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid is sourced from PubChem (CID 120549003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).