(2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C21H25F3N4O4 — CID 118299759

IUPAC(2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILES[H]/N=C/c1c(N)cccc1C[C@H]1C(=O)N(C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)[C@@H]1C(=O)O
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)17(11-5-2-1-3-6-11)27-20(32)28-16(19(30)31)13(18(28)29)9-12-7-4-8-15(26)14(12)10-25/h4,7-8,10-11,13,16-17,25H,1-3,5-6,9,26H2,(H,27,32)(H,30,31)/b25-10+/t13-,16+,17+/m1/s1
InChIKeyBUKFUULRZIBTEB-ZZJMGXTQSA-N
MW454.45 g/mol
LogP2.94
Rot. Bonds6

About (2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299759) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is (2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118299759
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name(2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILES[H]/N=C/c1c(N)cccc1C[C@H]1C(=O)N(C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)[C@@H]1C(=O)O
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)17(11-5-2-1-3-6-11)27-20(32)28-16(19(30)31)13(18(28)29)9-12-7-4-8-15(26)14(12)10-25/h4,7-8,10-11,13,16-17,25H,1-3,5-6,9,26H2,(H,27,32)(H,30,31)/b25-10+/t13-,16+,17+/m1/s1
InChIKeyBUKFUULRZIBTEB-ZZJMGXTQSA-N
XLogP2.94
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 118299759) is (2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is [H]/N=C/c1c(N)cccc1C[C@H]1C(=O)N(C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is BUKFUULRZIBTEB-ZZJMGXTQSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c22-21(23,24)17(11-5-2-1-3-6-11)27-20(32)28-16(19(30)31)13(18(28)29)9-12-7-4-8-15(26)14(12)10-25/h4,7-8,10-11,13,16-17,25H,1-3,5-6,9,26H2,(H,27,32)(H,30,31)/b25-10+/t13-,16+,17+/m1/s1.
What are the key properties of (2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 454.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).