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

C14H27N3O5 — CID 40777826

IUPAC2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H27N3O5/c1-7(2)16-11(18)5-9-12(19)13(20)10(22-9)6-15-14(21)17-8(3)4/h7-10,12-13,19-20H,5-6H2,1-4H3,(H,16,18)(H2,15,17,21)/t9-,10+,12-,13+/m0/s1
InChIKeyJXVFLYMABZLTSU-JULQROHOSA-N
MW317.39 g/mol
LogP-0.90
Rot. Bonds6

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

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide (PubChem CID 40777826) has the molecular formula C14H27N3O5 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide
PubChem CID40777826
Molecular FormulaC14H27N3O5
Molecular Weight317.39 g/mol
Exact Mass317.20
IUPAC Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H27N3O5/c1-7(2)16-11(18)5-9-12(19)13(20)10(22-9)6-15-14(21)17-8(3)4/h7-10,12-13,19-20H,5-6H2,1-4H3,(H,16,18)(H2,15,17,21)/t9-,10+,12-,13+/m0/s1
InChIKeyJXVFLYMABZLTSU-JULQROHOSA-N
XLogP-0.90
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide (CID 40777826) is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide?
The InChIKey is JXVFLYMABZLTSU-JULQROHOSA-N. The full InChI is InChI=1S/C14H27N3O5/c1-7(2)16-11(18)5-9-12(19)13(20)10(22-9)6-15-14(21)17-8(3)4/h7-10,12-13,19-20H,5-6H2,1-4H3,(H,16,18)(H2,15,17,21)/t9-,10+,12-,13+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide?
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide has a molecular weight of 317.39 g/mol, XLogP of -0.90, 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)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 40777826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).