2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid

C20H23F3N4O8 — CID 70282479

IUPAC2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc([C@@H]2C[C@@](CC(=O)NC(CCC(=O)OC)C(=O)O)(OC(=O)C(F)(F)F)ON2)cc1
InChIInChI=1S/C20H23F3N4O8/c1-33-15(29)7-6-12(17(30)31)26-14(28)9-19(34-18(32)20(21,22)23)8-13(27-35-19)10-2-4-11(5-3-10)16(24)25/h2-5,12-13,27H,6-9H2,1H3,(H3,24,25)(H,26,28)(H,30,31)/t12?,13-,19+/m0/s1
InChIKeyHJGTWGIHMKOIMR-MALMCIGFSA-N
MW504.42 g/mol
LogP0.65
Rot. Bonds10

About 2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid

2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 70282479) has the molecular formula C20H23F3N4O8 and a molecular weight of 504.42 g/mol. Its IUPAC name is 2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID70282479
Molecular FormulaC20H23F3N4O8
Molecular Weight504.42 g/mol
Exact Mass504.15
IUPAC Name2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc([C@@H]2C[C@@](CC(=O)NC(CCC(=O)OC)C(=O)O)(OC(=O)C(F)(F)F)ON2)cc1
InChIInChI=1S/C20H23F3N4O8/c1-33-15(29)7-6-12(17(30)31)26-14(28)9-19(34-18(32)20(21,22)23)8-13(27-35-19)10-2-4-11(5-3-10)16(24)25/h2-5,12-13,27H,6-9H2,1H3,(H3,24,25)(H,26,28)(H,30,31)/t12?,13-,19+/m0/s1
InChIKeyHJGTWGIHMKOIMR-MALMCIGFSA-N
XLogP0.65
TPSA190.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate
CID 57104446
methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
CID 15432290
(2R)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820559
(2S)-2-[[2-(1-aminocyclohexyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824195
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
(2S)-2-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824278
2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 67623675
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70191314
(2S)-5-methoxy-5-oxo-2-(3-piperidin-3-ylpropanoylamino)pentanoic acid
CID 107824344

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid (CID 70282479) is 2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid is [H]/N=C(\N)c1ccc([C@@H]2C[C@@](CC(=O)NC(CCC(=O)OC)C(=O)O)(OC(=O)C(F)(F)F)ON2)cc1.
What is the InChIKey of 2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is HJGTWGIHMKOIMR-MALMCIGFSA-N. The full InChI is InChI=1S/C20H23F3N4O8/c1-33-15(29)7-6-12(17(30)31)26-14(28)9-19(34-18(32)20(21,22)23)8-13(27-35-19)10-2-4-11(5-3-10)16(24)25/h2-5,12-13,27H,6-9H2,1H3,(H3,24,25)(H,26,28)(H,30,31)/t12?,13-,19+/m0/s1.
What are the key properties of 2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid?
2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 504.42 g/mol, XLogP of 0.65, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 70282479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).