2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid

C25H39N3O7S — CID 67618953

IUPAC2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)C(N)(Cc1ccc(OCC2CN(C3CCN(C(C)C)CC3)C(=O)O2)cc1)C(=O)O
InChIInChI=1S/C25H39N3O7S/c1-4-5-14-36(32,33)25(26,23(29)30)15-19-6-8-21(9-7-19)34-17-22-16-28(24(31)35-22)20-10-12-27(13-11-20)18(2)3/h6-9,18,20,22H,4-5,10-17,26H2,1-3H3,(H,29,30)
InChIKeyBFLNORADSVPNCA-UHFFFAOYSA-N
MW525.67 g/mol
LogP2.26
Rot. Bonds12

About 2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid

2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 67618953) has the molecular formula C25H39N3O7S and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
PubChem CID67618953
Molecular FormulaC25H39N3O7S
Molecular Weight525.67 g/mol
Exact Mass525.25
IUPAC Name2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)C(N)(Cc1ccc(OCC2CN(C3CCN(C(C)C)CC3)C(=O)O2)cc1)C(=O)O
InChIInChI=1S/C25H39N3O7S/c1-4-5-14-36(32,33)25(26,23(29)30)15-19-6-8-21(9-7-19)34-17-22-16-28(24(31)35-22)20-10-12-27(13-11-20)18(2)3/h6-9,18,20,22H,4-5,10-17,26H2,1-3H3,(H,29,30)
InChIKeyBFLNORADSVPNCA-UHFFFAOYSA-N
XLogP2.26
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (CID 67618953) is 2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is CCCCS(=O)(=O)C(N)(Cc1ccc(OCC2CN(C3CCN(C(C)C)CC3)C(=O)O2)cc1)C(=O)O.
What is the InChIKey of 2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is BFLNORADSVPNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7S/c1-4-5-14-36(32,33)25(26,23(29)30)15-19-6-8-21(9-7-19)34-17-22-16-28(24(31)35-22)20-10-12-27(13-11-20)18(2)3/h6-9,18,20,22H,4-5,10-17,26H2,1-3H3,(H,29,30).
What are the key properties of 2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 525.67 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-butylsulfonyl-3-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 67618953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).