1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea

C19H31N3O4 — CID 28962189

IUPAC1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCc1ccccc1
InChIInChI=1S/C19H31N3O4/c1-13(2)21-19(25)20-11-15-17(18(24)16(12-23)26-15)22(3)10-9-14-7-5-4-6-8-14/h4-8,13,15-18,23-24H,9-12H2,1-3H3,(H2,20,21,25)/t15-,16+,17+,18-/m1/s1
InChIKeyRODDAORZUFRDTH-VSZNYVQBSA-N
MW365.47 g/mol
LogP0.36
Rot. Bonds8

About 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 28962189) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID28962189
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCc1ccccc1
InChIInChI=1S/C19H31N3O4/c1-13(2)21-19(25)20-11-15-17(18(24)16(12-23)26-15)22(3)10-9-14-7-5-4-6-8-14/h4-8,13,15-18,23-24H,9-12H2,1-3H3,(H2,20,21,25)/t15-,16+,17+,18-/m1/s1
InChIKeyRODDAORZUFRDTH-VSZNYVQBSA-N
XLogP0.36
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Thymidine, 3'-deoxy-3'-((phenylmethyl)amino)-
CID 452741
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961840
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol
CID 44585237
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]oxolane-3,4-diol
CID 44585243
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-3,4-diol
CID 44585426
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-3,4-diol
CID 44585429
N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]morpholine-4-carboxamide
CID 75410015
1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
CID 75536729
1-[[(2R,3S,4R)-4-[(2-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
CID 75536740
N-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide
CID 75536752
(2S,3R,4S)-4-amino-2-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-ol
CID 125416315
1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea
CID 25314482

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 28962189) is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCc1ccccc1.
What is the InChIKey of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is RODDAORZUFRDTH-VSZNYVQBSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-13(2)21-19(25)20-11-15-17(18(24)16(12-23)26-15)22(3)10-9-14-7-5-4-6-8-14/h4-8,13,15-18,23-24H,9-12H2,1-3H3,(H2,20,21,25)/t15-,16+,17+,18-/m1/s1.
What are the key properties of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 365.47 g/mol, XLogP of 0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 28962189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).