(3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C14H26BF3N4O8S — CID 175775114

IUPAC(3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC1(CNS(=O)(=O)N2C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H25BN4O6S.C2HF3O2/c14-11(3-4-11)7-16-24(22,23)17-6-9(2-1-5-13(20)21)12(15,8-17)10(18)19;3-2(4,5)1(6)7/h9,16,20-21H,1-8,14-15H2,(H,18,19);(H,6,7)/t9-,12-;/m1./s1
InChIKeyYKZNCGGAUFOUTI-WYUVZMMLSA-N
MW478.26 g/mol
LogP-2.09
Rot. Bonds9

About (3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

(3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175775114) has the molecular formula C14H26BF3N4O8S and a molecular weight of 478.26 g/mol. Its IUPAC name is (3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175775114
Molecular FormulaC14H26BF3N4O8S
Molecular Weight478.26 g/mol
Exact Mass478.15
IUPAC Name(3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC1(CNS(=O)(=O)N2C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H25BN4O6S.C2HF3O2/c14-11(3-4-11)7-16-24(22,23)17-6-9(2-1-5-13(20)21)12(15,8-17)10(18)19;3-2(4,5)1(6)7/h9,16,20-21H,1-8,14-15H2,(H,18,19);(H,6,7)/t9-,12-;/m1./s1
InChIKeyYKZNCGGAUFOUTI-WYUVZMMLSA-N
XLogP-2.09
TPSA216.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.26
LogP ≤ 5-2.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175775114) is (3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is NC1(CNS(=O)(=O)N2C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YKZNCGGAUFOUTI-WYUVZMMLSA-N. The full InChI is InChI=1S/C12H25BN4O6S.C2HF3O2/c14-11(3-4-11)7-16-24(22,23)17-6-9(2-1-5-13(20)21)12(15,8-17)10(18)19;3-2(4,5)1(6)7/h9,16,20-21H,1-8,14-15H2,(H,18,19);(H,6,7)/t9-,12-;/m1./s1.
What are the key properties of (3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
(3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 478.26 g/mol, XLogP of -2.09, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175775114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).