2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid

C22H33N3O5 — CID 22377713

IUPAC2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(OCC2CN(CCCCC3CCNCC3)C(=O)O2)cc1)C(=O)O
InChIInChI=1S/C22H33N3O5/c23-20(21(26)27)13-17-4-6-18(7-5-17)29-15-19-14-25(22(28)30-19)12-2-1-3-16-8-10-24-11-9-16/h4-7,16,19-20,24H,1-3,8-15,23H2,(H,26,27)
InChIKeyDBZFFWXSPTZJII-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.01
Rot. Bonds11

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

2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 22377713) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
PubChem CID22377713
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(OCC2CN(CCCCC3CCNCC3)C(=O)O2)cc1)C(=O)O
InChIInChI=1S/C22H33N3O5/c23-20(21(26)27)13-17-4-6-18(7-5-17)29-15-19-14-25(22(28)30-19)12-2-1-3-16-8-10-24-11-9-16/h4-7,16,19-20,24H,1-3,8-15,23H2,(H,26,27)
InChIKeyDBZFFWXSPTZJII-UHFFFAOYSA-N
XLogP2.01
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (CID 22377713) is 2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is NC(Cc1ccc(OCC2CN(CCCCC3CCNCC3)C(=O)O2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is DBZFFWXSPTZJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c23-20(21(26)27)13-17-4-6-18(7-5-17)29-15-19-14-25(22(28)30-19)12-2-1-3-16-8-10-24-11-9-16/h4-7,16,19-20,24H,1-3,8-15,23H2,(H,26,27).
What are the key properties of 2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 419.52 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 22377713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).