3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione

C17H22N2O4 — CID 14872894

IUPAC3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)c1c(NCCCO)c(=O)c1=O
InChIInChI=1S/C17H22N2O4/c1-11(15(21)12-7-4-3-5-8-12)19(2)14-13(16(22)17(14)23)18-9-6-10-20/h3-5,7-8,11,15,18,20-21H,6,9-10H2,1-2H3/t11-,15-/m0/s1
InChIKeyHJCXAURGCHCJSC-NHYWBVRUSA-N
MW318.37 g/mol
LogP0.64
Rot. Bonds8

About 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione

3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione (PubChem CID 14872894) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
PubChem CID14872894
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)c1c(NCCCO)c(=O)c1=O
InChIInChI=1S/C17H22N2O4/c1-11(15(21)12-7-4-3-5-8-12)19(2)14-13(16(22)17(14)23)18-9-6-10-20/h3-5,7-8,11,15,18,20-21H,6,9-10H2,1-2H3/t11-,15-/m0/s1
InChIKeyHJCXAURGCHCJSC-NHYWBVRUSA-N
XLogP0.64
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione (CID 14872894) is 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione is C[C@@H]([C@H](O)c1ccccc1)N(C)c1c(NCCCO)c(=O)c1=O.
What is the InChIKey of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is HJCXAURGCHCJSC-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(15(21)12-7-4-3-5-8-12)19(2)14-13(16(22)17(14)23)18-9-6-10-20/h3-5,7-8,11,15,18,20-21H,6,9-10H2,1-2H3/t11-,15-/m0/s1.
What are the key properties of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 318.37 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 14872894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).