1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea

C17H27N3O5S — CID 75536734

IUPAC1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ccc(S(C)(=O)=O)cc2)[C@@H]1O
InChIInChI=1S/C17H27N3O5S/c1-11(2)20-17(22)19-9-15-16(21)14(10-25-15)18-8-12-4-6-13(7-5-12)26(3,23)24/h4-7,11,14-16,18,21H,8-10H2,1-3H3,(H2,19,20,22)/t14-,15-,16+/m1/s1
InChIKeyNIMFJIHKWMARSX-OAGGEKHMSA-N
MW385.49 g/mol
LogP0.02
Rot. Bonds7

About 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 75536734) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID75536734
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Name1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ccc(S(C)(=O)=O)cc2)[C@@H]1O
InChIInChI=1S/C17H27N3O5S/c1-11(2)20-17(22)19-9-15-16(21)14(10-25-15)18-8-12-4-6-13(7-5-12)26(3,23)24/h4-7,11,14-16,18,21H,8-10H2,1-3H3,(H2,19,20,22)/t14-,15-,16+/m1/s1
InChIKeyNIMFJIHKWMARSX-OAGGEKHMSA-N
XLogP0.02
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 75536734) is 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ccc(S(C)(=O)=O)cc2)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is NIMFJIHKWMARSX-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-11(2)20-17(22)19-9-15-16(21)14(10-25-15)18-8-12-4-6-13(7-5-12)26(3,23)24/h4-7,11,14-16,18,21H,8-10H2,1-3H3,(H2,19,20,22)/t14-,15-,16+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 385.49 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 75536734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).