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

C21H21FN4O6 — CID 24993367

IUPAC[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)NOC(=O)CN)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21FN4O6/c1-12(27)24-10-16-11-26(21(30)31-16)15-6-7-17(18(22)8-15)13-2-4-14(5-3-13)20(29)25-32-19(28)9-23/h2-8,16H,9-11,23H2,1H3,(H,24,27)(H,25,29)/t16-/m0/s1
InChIKeyJQSOXZGIQHBVLB-INIZCTEOSA-N
MW444.42 g/mol
LogP1.10
Rot. Bonds6

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

[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate (PubChem CID 24993367) has the molecular formula C21H21FN4O6 and a molecular weight of 444.42 g/mol. Its IUPAC name is [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate.

Molecular Properties

Compound Name[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate
PubChem CID24993367
Molecular FormulaC21H21FN4O6
Molecular Weight444.42 g/mol
Exact Mass444.14
IUPAC Name[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)NOC(=O)CN)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21FN4O6/c1-12(27)24-10-16-11-26(21(30)31-16)15-6-7-17(18(22)8-15)13-2-4-14(5-3-13)20(29)25-32-19(28)9-23/h2-8,16H,9-11,23H2,1H3,(H,24,27)(H,25,29)/t16-/m0/s1
InChIKeyJQSOXZGIQHBVLB-INIZCTEOSA-N
XLogP1.10
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate with MolForge

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Related Compounds

[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate
CID 24993368
[[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate
CID 91462402
4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide
CID 74381893
N-[[3-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098860
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-[[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-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-aminopropanamide
CID 11247379
N-[[3-[3-fluoro-4-[4-(hydroxyiminomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173196227
ethanamine;N-[[3-[3-fluoro-4-[4-(1-formamidoethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142997006
N-[[3-[3-fluoro-4-(3-fluorophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142987396

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] 2-aminoacetate?
The IUPAC name of [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate (CID 24993367) is [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate.
What is the SMILES notation for [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate?
The canonical SMILES for [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)NOC(=O)CN)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] 2-aminoacetate?
The InChIKey is JQSOXZGIQHBVLB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21FN4O6/c1-12(27)24-10-16-11-26(21(30)31-16)15-6-7-17(18(22)8-15)13-2-4-14(5-3-13)20(29)25-32-19(28)9-23/h2-8,16H,9-11,23H2,1H3,(H,24,27)(H,25,29)/t16-/m0/s1.
What are the key properties of [[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate?
[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate has a molecular weight of 444.42 g/mol, XLogP of 1.10, 6 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] 2-aminoacetate is sourced from PubChem (CID 24993367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).