1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea

C11H25N3O2 — CID 144914028

IUPAC1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea
SMILESCN[C@H](CO)CN(C)C(=O)N(C)C(C)(C)C
InChIInChI=1S/C11H25N3O2/c1-11(2,3)14(6)10(16)13(5)7-9(8-15)12-4/h9,12,15H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyOKEZANAHZQJXDU-VIFPVBQESA-N
MW231.34 g/mol
LogP0.35
Rot. Bonds4

About 1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea

1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea (PubChem CID 144914028) has the molecular formula C11H25N3O2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea
PubChem CID144914028
Molecular FormulaC11H25N3O2
Molecular Weight231.34 g/mol
Exact Mass231.19
IUPAC Name1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea
SMILESCN[C@H](CO)CN(C)C(=O)N(C)C(C)(C)C
InChIInChI=1S/C11H25N3O2/c1-11(2,3)14(6)10(16)13(5)7-9(8-15)12-4/h9,12,15H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyOKEZANAHZQJXDU-VIFPVBQESA-N
XLogP0.35
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea?
The IUPAC name of 1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea (CID 144914028) is 1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea.
What is the SMILES notation for 1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea?
The canonical SMILES for 1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea is CN[C@H](CO)CN(C)C(=O)N(C)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea?
The InChIKey is OKEZANAHZQJXDU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H25N3O2/c1-11(2,3)14(6)10(16)13(5)7-9(8-15)12-4/h9,12,15H,7-8H2,1-6H3/t9-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea?
1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea has a molecular weight of 231.34 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2S)-3-hydroxy-2-(methylamino)propyl]-1,3-dimethylurea is sourced from PubChem (CID 144914028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).