(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C10H21BN4O7S — CID 155627405

IUPAC(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)CNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C10H21BN4O7S/c12-8(16)4-14-23(21,22)15-5-7(2-1-3-11(19)20)10(13,6-15)9(17)18/h7,14,19-20H,1-6,13H2,(H2,12,16)(H,17,18)/t7-,10-/m0/s1
InChIKeyMZPSXHJWFNLFIS-XVKPBYJWSA-N
MW352.18 g/mol
LogP-3.73
Rot. Bonds9

About (3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155627405) has the molecular formula C10H21BN4O7S and a molecular weight of 352.18 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID155627405
Molecular FormulaC10H21BN4O7S
Molecular Weight352.18 g/mol
Exact Mass352.12
IUPAC Name(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)CNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C10H21BN4O7S/c12-8(16)4-14-23(21,22)15-5-7(2-1-3-11(19)20)10(13,6-15)9(17)18/h7,14,19-20H,1-6,13H2,(H2,12,16)(H,17,18)/t7-,10-/m0/s1
InChIKeyMZPSXHJWFNLFIS-XVKPBYJWSA-N
XLogP-3.73
TPSA196.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.18
LogP ≤ 5-3.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365
(3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837402
(3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 175775109
(3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175775114
(3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627487
(3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 167690683
(3R,4S)-3-amino-1-[[(1R,5S)-2-azatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 167585414
(3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627301
(3R,4S)-3-amino-1-[1-aminopropan-2-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627484
(3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627298
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid
CID 158892011
(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837649

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155627405) is (3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC(=O)CNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MZPSXHJWFNLFIS-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H21BN4O7S/c12-8(16)4-14-23(21,22)15-5-7(2-1-3-11(19)20)10(13,6-15)9(17)18/h7,14,19-20H,1-6,13H2,(H2,12,16)(H,17,18)/t7-,10-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.18 g/mol, XLogP of -3.73, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).