3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid

C18H21N5O9S — CID 54143380

IUPAC3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCOC(=O)C1CN(C)C(=O)N1C(=O)NC(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C18H21N5O9S/c1-21-9-12(16(26)32-2)23(18(21)28)17(27)20-13(10-6-4-3-5-7-10)14(24)19-11-8-22(15(11)25)33(29,30)31/h3-7,11-13H,8-9H2,1-2H3,(H,19,24)(H,20,27)(H,29,30,31)
InChIKeyOCQOSKNJMLAAMV-UHFFFAOYSA-N
MW483.46 g/mol
LogP-1.52
Rot. Bonds6

About 3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 54143380) has the molecular formula C18H21N5O9S and a molecular weight of 483.46 g/mol. Its IUPAC name is 3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID54143380
Molecular FormulaC18H21N5O9S
Molecular Weight483.46 g/mol
Exact Mass483.11
IUPAC Name3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCOC(=O)C1CN(C)C(=O)N1C(=O)NC(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C18H21N5O9S/c1-21-9-12(16(26)32-2)23(18(21)28)17(27)20-13(10-6-4-3-5-7-10)14(24)19-11-8-22(15(11)25)33(29,30)31/h3-7,11-13H,8-9H2,1-2H3,(H,19,24)(H,20,27)(H,29,30,31)
InChIKeyOCQOSKNJMLAAMV-UHFFFAOYSA-N
XLogP-1.52
TPSA182.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
CID 158990364
3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 158650599
3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21244591
(3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 57131346
3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70578048
3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 12834627
pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate
CID 70390654
sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 23705509
2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid
CID 21244513
potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70417909
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
tert-butyl (4S)-3-[(2S)-2-(benzylamino)-2-phenylacetyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 10949913

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 54143380) is 3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is COC(=O)C1CN(C)C(=O)N1C(=O)NC(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1.
What is the InChIKey of 3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is OCQOSKNJMLAAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O9S/c1-21-9-12(16(26)32-2)23(18(21)28)17(27)20-13(10-6-4-3-5-7-10)14(24)19-11-8-22(15(11)25)33(29,30)31/h3-7,11-13H,8-9H2,1-2H3,(H,19,24)(H,20,27)(H,29,30,31).
What are the key properties of 3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 483.46 g/mol, XLogP of -1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 54143380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).