6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one

C17H22N4O5 — CID 174358714

IUPAC6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one
SMILESCCC(=O)C(N)[C@@H]1CN(c2ccc3c(c2)oc(=O)n3CCCN)C(=O)O1
InChIInChI=1S/C17H22N4O5/c1-2-12(22)15(19)14-9-21(17(24)26-14)10-4-5-11-13(8-10)25-16(23)20(11)7-3-6-18/h4-5,8,14-15H,2-3,6-7,9,18-19H2,1H3/t14-,15?/m0/s1
InChIKeyNSOSDYZJMUXTSY-MLCCFXAWSA-N
MW362.39 g/mol
LogP0.57
Rot. Bonds7

About 6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one

6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one (PubChem CID 174358714) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one
PubChem CID174358714
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one
SMILESCCC(=O)C(N)[C@@H]1CN(c2ccc3c(c2)oc(=O)n3CCCN)C(=O)O1
InChIInChI=1S/C17H22N4O5/c1-2-12(22)15(19)14-9-21(17(24)26-14)10-4-5-11-13(8-10)25-16(23)20(11)7-3-6-18/h4-5,8,14-15H,2-3,6-7,9,18-19H2,1H3/t14-,15?/m0/s1
InChIKeyNSOSDYZJMUXTSY-MLCCFXAWSA-N
XLogP0.57
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one (CID 174358714) is 6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one is CCC(=O)C(N)[C@@H]1CN(c2ccc3c(c2)oc(=O)n3CCCN)C(=O)O1.
What is the InChIKey of 6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one?
The InChIKey is NSOSDYZJMUXTSY-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-2-12(22)15(19)14-9-21(17(24)26-14)10-4-5-11-13(8-10)25-16(23)20(11)7-3-6-18/h4-5,8,14-15H,2-3,6-7,9,18-19H2,1H3/t14-,15?/m0/s1.
What are the key properties of 6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one?
6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one has a molecular weight of 362.39 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-5-(1-amino-2-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-3-(3-aminopropyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 174358714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).