[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate

C23H25FN4O6 — CID 24993368

IUPAC[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)NOC(=O)CCCN)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN4O6/c1-14(29)26-12-18-13-28(23(32)33-18)17-8-9-19(20(24)11-17)15-4-6-16(7-5-15)22(31)27-34-21(30)3-2-10-25/h4-9,11,18H,2-3,10,12-13,25H2,1H3,(H,26,29)(H,27,31)/t18-/m0/s1
InChIKeyPXVCBMBRXMESSJ-SFHVURJKSA-N
MW472.47 g/mol
LogP1.88
Rot. Bonds8

About [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate

[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate (PubChem CID 24993368) has the molecular formula C23H25FN4O6 and a molecular weight of 472.47 g/mol. Its IUPAC name is [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate.

Molecular Properties

Compound Name[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate
PubChem CID24993368
Molecular FormulaC23H25FN4O6
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)NOC(=O)CCCN)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN4O6/c1-14(29)26-12-18-13-28(23(32)33-18)17-8-9-19(20(24)11-17)15-4-6-16(7-5-15)22(31)27-34-21(30)3-2-10-25/h4-9,11,18H,2-3,10,12-13,25H2,1H3,(H,26,29)(H,27,31)/t18-/m0/s1
InChIKeyPXVCBMBRXMESSJ-SFHVURJKSA-N
XLogP1.88
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate
CID 24993367
N-[[3-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098860
4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide
CID 74381893
[[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate
CID 91462402
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-aminopropanamide
CID 11247379
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[(5S)-3-[3-fluoro-4-[4-(3-pyridin-4-ylpropanoyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58045463
N-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
N-[[3-[3-fluoro-4-(4-isocyanophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404253
N-[[3-[3-fluoro-4-[4-(hydroxyiminomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173196227
N-[[(5S)-3-[3-fluoro-4-[4-[[2-fluoroethyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11704439

Frequently Asked Questions

What is the IUPAC name of [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate?
The IUPAC name of [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate (CID 24993368) is [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate.
What is the SMILES notation for [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate?
The canonical SMILES for [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)NOC(=O)CCCN)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate?
The InChIKey is PXVCBMBRXMESSJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25FN4O6/c1-14(29)26-12-18-13-28(23(32)33-18)17-8-9-19(20(24)11-17)15-4-6-16(7-5-15)22(31)27-34-21(30)3-2-10-25/h4-9,11,18H,2-3,10,12-13,25H2,1H3,(H,26,29)(H,27,31)/t18-/m0/s1.
What are the key properties of [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate?
[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate has a molecular weight of 472.47 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate is sourced from PubChem (CID 24993368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).