2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide

C17H24FN3O6 — CID 40781592

IUPAC2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24FN3O6/c1-26-6-5-19-14(22)8-12-15(23)16(24)13(27-12)9-20-17(25)21-11-4-2-3-10(18)7-11/h2-4,7,12-13,15-16,23-24H,5-6,8-9H2,1H3,(H,19,22)(H2,20,21,25)/t12-,13+,15-,16+/m0/s1
InChIKeyUSUAKDHPONCSPU-LQKXBSAESA-N
MW385.39 g/mol
LogP-0.41
Rot. Bonds8

About 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 40781592) has the molecular formula C17H24FN3O6 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID40781592
Molecular FormulaC17H24FN3O6
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24FN3O6/c1-26-6-5-19-14(22)8-12-15(23)16(24)13(27-12)9-20-17(25)21-11-4-2-3-10(18)7-11/h2-4,7,12-13,15-16,23-24H,5-6,8-9H2,1H3,(H,19,22)(H2,20,21,25)/t12-,13+,15-,16+/m0/s1
InChIKeyUSUAKDHPONCSPU-LQKXBSAESA-N
XLogP-0.41
TPSA129.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
CID 25390402
N'-(3-fluorophenyl)-N-(2-methoxyethyl)propanediamide
CID 108943203
1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
CID 163117897
1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 162804123
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-(2-methoxyethyl)acetamide
CID 26744644
1-[[3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 74451379
N-cyclopropyl-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]acetamide
CID 40777917
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 162875462
6-N-(3-fluorophenyl)-2-N-(2-methoxyethyl)pyridine-2,6-dicarboxamide
CID 109095785
N-(3-fluorophenyl)-3-(3-methoxypropylamino)propanamide
CID 109015628
2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
1-(3-fluorophenyl)-3-[(4-methylpiperidin-3-yl)methyl]urea
CID 114955836

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide (CID 40781592) is 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is USUAKDHPONCSPU-LQKXBSAESA-N. The full InChI is InChI=1S/C17H24FN3O6/c1-26-6-5-19-14(22)8-12-15(23)16(24)13(27-12)9-20-17(25)21-11-4-2-3-10(18)7-11/h2-4,7,12-13,15-16,23-24H,5-6,8-9H2,1H3,(H,19,22)(H2,20,21,25)/t12-,13+,15-,16+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 385.39 g/mol, XLogP of -0.41, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 40781592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).