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

C16H25N3O4 — CID 75536732

IUPAC1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O
InChIInChI=1S/C16H25N3O4/c1-10(2)19-16(22)18-8-14-15(21)12(9-23-14)17-7-11-5-3-4-6-13(11)20/h3-6,10,12,14-15,17,20-21H,7-9H2,1-2H3,(H2,18,19,22)/t12-,14-,15+/m1/s1
InChIKeyPKPYERGFXOKKHI-YUELXQCFSA-N
MW323.39 g/mol
LogP0.32
Rot. Bonds6

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

1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 75536732) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID75536732
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O
InChIInChI=1S/C16H25N3O4/c1-10(2)19-16(22)18-8-14-15(21)12(9-23-14)17-7-11-5-3-4-6-13(11)20/h3-6,10,12,14-15,17,20-21H,7-9H2,1-2H3,(H2,18,19,22)/t12-,14-,15+/m1/s1
InChIKeyPKPYERGFXOKKHI-YUELXQCFSA-N
XLogP0.32
TPSA102.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 75536732) is 1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is PKPYERGFXOKKHI-YUELXQCFSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-10(2)19-16(22)18-8-14-15(21)12(9-23-14)17-7-11-5-3-4-6-13(11)20/h3-6,10,12,14-15,17,20-21H,7-9H2,1-2H3,(H2,18,19,22)/t12-,14-,15+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 323.39 g/mol, XLogP of 0.32, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 75536732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).