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

C21H22FN5O5 — CID 91462402

IUPAC[[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(N)=NOC(=O)CN)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H22FN5O5/c1-12(28)25-10-16-11-27(21(30)31-16)15-6-7-17(18(22)8-15)13-2-4-14(5-3-13)20(24)26-32-19(29)9-23/h2-8,16H,9-11,23H2,1H3,(H2,24,26)(H,25,28)/t16-/m0/s1
InChIKeyFHDWQORTNAJTGR-INIZCTEOSA-N
MW443.44 g/mol
LogP1.08
Rot. Bonds7

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

[[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate (PubChem CID 91462402) has the molecular formula C21H22FN5O5 and a molecular weight of 443.44 g/mol. Its IUPAC name is [[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate.

Molecular Properties

Compound Name[[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate
PubChem CID91462402
Molecular FormulaC21H22FN5O5
Molecular Weight443.44 g/mol
Exact Mass443.16
IUPAC Name[[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(N)=NOC(=O)CN)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H22FN5O5/c1-12(28)25-10-16-11-27(21(30)31-16)15-6-7-17(18(22)8-15)13-2-4-14(5-3-13)20(24)26-32-19(29)9-23/h2-8,16H,9-11,23H2,1H3,(H2,24,26)(H,25,28)/t16-/m0/s1
InChIKeyFHDWQORTNAJTGR-INIZCTEOSA-N
XLogP1.08
TPSA149.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'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-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate
CID 24993368
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-[4-(hydroxyiminomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173196227
4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide
CID 74381893
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-[[(5R)-3-[4-[4-[(5S)-5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10345940
N-[[(5S)-3-[4-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 175394534

Frequently Asked Questions

What is the IUPAC name of [[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate?
The IUPAC name of [[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate (CID 91462402) is [[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate.
What is the SMILES notation for [[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate?
The canonical SMILES for [[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(N)=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]phenyl]-aminomethylidene]amino] 2-aminoacetate?
The InChIKey is FHDWQORTNAJTGR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22FN5O5/c1-12(28)25-10-16-11-27(21(30)31-16)15-6-7-17(18(22)8-15)13-2-4-14(5-3-13)20(24)26-32-19(29)9-23/h2-8,16H,9-11,23H2,1H3,(H2,24,26)(H,25,28)/t16-/m0/s1.
What are the key properties of [[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate?
[[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-aminomethylidene]amino] 2-aminoacetate has a molecular weight of 443.44 g/mol, XLogP of 1.08, 7 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]phenyl]-aminomethylidene]amino] 2-aminoacetate is sourced from PubChem (CID 91462402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).