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

C14H24BN5O7S — CID 164837865

IUPAC(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC1CC1N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H24BN5O7S/c16-10-6-11(10)20(13-18-4-5-27-13)28(25,26)19-7-9(2-1-3-15(23)24)14(17,8-19)12(21)22/h4-5,9-11,23-24H,1-3,6-8,16-17H2,(H,21,22)/t9-,10?,11?,14-/m0/s1
InChIKeyXULZUSKCRWUQRB-WCDMZKEKSA-N
MW417.25 g/mol
LogP-2.21
Rot. Bonds9

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

(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837865) has the molecular formula C14H24BN5O7S and a molecular weight of 417.25 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837865
Molecular FormulaC14H24BN5O7S
Molecular Weight417.25 g/mol
Exact Mass417.15
IUPAC Name(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC1CC1N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H24BN5O7S/c16-10-6-11(10)20(13-18-4-5-27-13)28(25,26)19-7-9(2-1-3-15(23)24)14(17,8-19)12(21)22/h4-5,9-11,23-24H,1-3,6-8,16-17H2,(H,21,22)/t9-,10?,11?,14-/m0/s1
InChIKeyXULZUSKCRWUQRB-WCDMZKEKSA-N
XLogP-2.21
TPSA196.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837865) is (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC1CC1N(c1ncco1)S(=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-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XULZUSKCRWUQRB-WCDMZKEKSA-N. The full InChI is InChI=1S/C14H24BN5O7S/c16-10-6-11(10)20(13-18-4-5-27-13)28(25,26)19-7-9(2-1-3-15(23)24)14(17,8-19)12(21)22/h4-5,9-11,23-24H,1-3,6-8,16-17H2,(H,21,22)/t9-,10?,11?,14-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 417.25 g/mol, XLogP of -2.21, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).