2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid

C25H33N5O7S — CID 18176715

IUPAC2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)NC(Cc1ccc(OCC2CN(c3cccc(CN=C(N)N)c3)C(=O)O2)cc1)C(=O)O
InChIInChI=1S/C25H33N5O7S/c1-2-3-11-38(34,35)29-22(23(31)32)13-17-7-9-20(10-8-17)36-16-21-15-30(25(33)37-21)19-6-4-5-18(12-19)14-28-24(26)27/h4-10,12,21-22,29H,2-3,11,13-16H2,1H3,(H,31,32)(H4,26,27,28)
InChIKeyRKTADJXTOCWCRL-UHFFFAOYSA-N
MW547.63 g/mol
LogP1.58
Rot. Bonds14

About 2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid

2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 18176715) has the molecular formula C25H33N5O7S and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
PubChem CID18176715
Molecular FormulaC25H33N5O7S
Molecular Weight547.63 g/mol
Exact Mass547.21
IUPAC Name2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)NC(Cc1ccc(OCC2CN(c3cccc(CN=C(N)N)c3)C(=O)O2)cc1)C(=O)O
InChIInChI=1S/C25H33N5O7S/c1-2-3-11-38(34,35)29-22(23(31)32)13-17-7-9-20(10-8-17)36-16-21-15-30(25(33)37-21)19-6-4-5-18(12-19)14-28-24(26)27/h4-10,12,21-22,29H,2-3,11,13-16H2,1H3,(H,31,32)(H4,26,27,28)
InChIKeyRKTADJXTOCWCRL-UHFFFAOYSA-N
XLogP1.58
TPSA186.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (CID 18176715) is 2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is CCCCS(=O)(=O)NC(Cc1ccc(OCC2CN(c3cccc(CN=C(N)N)c3)C(=O)O2)cc1)C(=O)O.
What is the InChIKey of 2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is RKTADJXTOCWCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O7S/c1-2-3-11-38(34,35)29-22(23(31)32)13-17-7-9-20(10-8-17)36-16-21-15-30(25(33)37-21)19-6-4-5-18(12-19)14-28-24(26)27/h4-10,12,21-22,29H,2-3,11,13-16H2,1H3,(H,31,32)(H4,26,27,28).
What are the key properties of 2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 547.63 g/mol, XLogP of 1.58, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 18176715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).