2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide

C17H23F2N3O5 — CID 40781493

IUPAC2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H23F2N3O5/c1-8(2)21-14(23)6-12-15(24)16(25)13(27-12)7-20-17(26)22-11-4-3-9(18)5-10(11)19/h3-5,8,12-13,15-16,24-25H,6-7H2,1-2H3,(H,21,23)(H2,20,22,26)/t12-,13+,15-,16+/m0/s1
InChIKeyIERHLIIHONHHAS-LQKXBSAESA-N
MW387.38 g/mol
LogP0.49
Rot. Bonds6

About 2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide

2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide (PubChem CID 40781493) has the molecular formula C17H23F2N3O5 and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
PubChem CID40781493
Molecular FormulaC17H23F2N3O5
Molecular Weight387.38 g/mol
Exact Mass387.16
IUPAC Name2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H23F2N3O5/c1-8(2)21-14(23)6-12-15(24)16(25)13(27-12)7-20-17(26)22-11-4-3-9(18)5-10(11)19/h3-5,8,12-13,15-16,24-25H,6-7H2,1-2H3,(H,21,23)(H2,20,22,26)/t12-,13+,15-,16+/m0/s1
InChIKeyIERHLIIHONHHAS-LQKXBSAESA-N
XLogP0.49
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide
CID 162946478
2-[(2S,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716537
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 162875462
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]-4-methylbenzamide
CID 40777833
2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482
(2S)-N-(2,4-difluorophenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanamide
CID 9249053
5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61202309
1-(2,4-difluorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912997
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-N-ethylpropanamide
CID 92541927
1-(2,4-difluorophenyl)-3-(4-hydroxybutan-2-yl)urea
CID 78998254
1-(2,4-difluorophenyl)-3-pentan-3-ylurea
CID 6469007
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea
CID 62668202

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide (CID 40781493) is 2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
The InChIKey is IERHLIIHONHHAS-LQKXBSAESA-N. The full InChI is InChI=1S/C17H23F2N3O5/c1-8(2)21-14(23)6-12-15(24)16(25)13(27-12)7-20-17(26)22-11-4-3-9(18)5-10(11)19/h3-5,8,12-13,15-16,24-25H,6-7H2,1-2H3,(H,21,23)(H2,20,22,26)/t12-,13+,15-,16+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide has a molecular weight of 387.38 g/mol, XLogP of 0.49, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 40781493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).