2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide

C12H18N2O5 — CID 25390316

IUPAC2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1O[C@H](CNC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H18N2O5/c1-3-4-13-10(16)5-8-11(17)12(18)9(19-8)6-14-7(2)15/h1,8-9,11-12,17-18H,4-6H2,2H3,(H,13,16)(H,14,15)/t8-,9+,11-,12+/m0/s1
InChIKeyDFQYERARJPLKSC-BSJXLVFVSA-N
MW270.28 g/mol
LogP-2.25
Rot. Bonds5

About 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide

2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide (PubChem CID 25390316) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide
PubChem CID25390316
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1O[C@H](CNC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H18N2O5/c1-3-4-13-10(16)5-8-11(17)12(18)9(19-8)6-14-7(2)15/h1,8-9,11-12,17-18H,4-6H2,2H3,(H,13,16)(H,14,15)/t8-,9+,11-,12+/m0/s1
InChIKeyDFQYERARJPLKSC-BSJXLVFVSA-N
XLogP-2.25
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
CID 100662579
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 25390419
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide
CID 25390242
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 25390395
2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 25390428
2-[(2S,3R,4S,5R)-5-[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 26744626
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide
CID 40777826
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide
CID 40777832
N-cyclopropyl-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]acetamide
CID 40777915
2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
CID 40777954
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 40781643
2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 40781656

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide (CID 25390316) is 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)C[C@@H]1O[C@H](CNC(C)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide?
The InChIKey is DFQYERARJPLKSC-BSJXLVFVSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-3-4-13-10(16)5-8-11(17)12(18)9(19-8)6-14-7(2)15/h1,8-9,11-12,17-18H,4-6H2,2H3,(H,13,16)(H,14,15)/t8-,9+,11-,12+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide?
2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide has a molecular weight of 270.28 g/mol, XLogP of -2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 25390316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).