2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide

C18H27N3O5 — CID 162946478

IUPAC2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide
SMILESCc1ccc(NC(=O)NC[C@@H]2O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H27N3O5/c1-10(2)20-15(22)8-13-16(23)17(24)14(26-13)9-19-18(25)21-12-6-4-11(3)5-7-12/h4-7,10,13-14,16-17,23-24H,8-9H2,1-3H3,(H,20,22)(H2,19,21,25)/t13-,14-,16-,17+/m0/s1
InChIKeyBYSCLQPFSZKSHT-NXNVCVFFSA-N
MW365.43 g/mol
LogP0.52
Rot. Bonds6

About 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide

2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide (PubChem CID 162946478) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide
PubChem CID162946478
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide
SMILESCc1ccc(NC(=O)NC[C@@H]2O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H27N3O5/c1-10(2)20-15(22)8-13-16(23)17(24)14(26-13)9-19-18(25)21-12-6-4-11(3)5-7-12/h4-7,10,13-14,16-17,23-24H,8-9H2,1-3H3,(H,20,22)(H2,19,21,25)/t13-,14-,16-,17+/m0/s1
InChIKeyBYSCLQPFSZKSHT-NXNVCVFFSA-N
XLogP0.52
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(2S,3R,4S,5R)-5-[[(2,4-difluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 40781493
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 162942227
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 25390237
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
2-[(2S,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716537
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 40778216
1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 162801589
2-[3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-(2-methoxyethyl)acetamide
CID 74735156
2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 74451304
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 162804905

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide (CID 162946478) is 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide is Cc1ccc(NC(=O)NC[C@@H]2O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide?
The InChIKey is BYSCLQPFSZKSHT-NXNVCVFFSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-10(2)20-15(22)8-13-16(23)17(24)14(26-13)9-19-18(25)21-12-6-4-11(3)5-7-12/h4-7,10,13-14,16-17,23-24H,8-9H2,1-3H3,(H,20,22)(H2,19,21,25)/t13-,14-,16-,17+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide?
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide has a molecular weight of 365.43 g/mol, XLogP of 0.52, 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,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 162946478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).