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

C14H24BN5O9S — CID 164837618

IUPAC(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(CN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O
InChIInChI=1S/C14H24BN5O9S/c16-10(11(21)22)7-20(13-18-4-5-29-13)30(27,28)19-6-9(2-1-3-15(25)26)14(17,8-19)12(23)24/h4-5,9-10,25-26H,1-3,6-8,16-17H2,(H,21,22)(H,23,24)/t9-,10?,14-/m0/s1
InChIKeyLZAMPKIZBOKORY-GEPZPADCSA-N
MW449.25 g/mol
LogP-2.90
Rot. Bonds11

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

(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837618) has the molecular formula C14H24BN5O9S and a molecular weight of 449.25 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837618
Molecular FormulaC14H24BN5O9S
Molecular Weight449.25 g/mol
Exact Mass449.14
IUPAC Name(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(CN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O
InChIInChI=1S/C14H24BN5O9S/c16-10(11(21)22)7-20(13-18-4-5-29-13)30(27,28)19-6-9(2-1-3-15(25)26)14(17,8-19)12(23)24/h4-5,9-10,25-26H,1-3,6-8,16-17H2,(H,21,22)(H,23,24)/t9-,10?,14-/m0/s1
InChIKeyLZAMPKIZBOKORY-GEPZPADCSA-N
XLogP-2.90
TPSA233.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.25
LogP ≤ 5-2.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837618) is (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(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-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC(CN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O.
What is the InChIKey of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LZAMPKIZBOKORY-GEPZPADCSA-N. The full InChI is InChI=1S/C14H24BN5O9S/c16-10(11(21)22)7-20(13-18-4-5-29-13)30(27,28)19-6-9(2-1-3-15(25)26)14(17,8-19)12(23)24/h4-5,9-10,25-26H,1-3,6-8,16-17H2,(H,21,22)(H,23,24)/t9-,10?,14-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 449.25 g/mol, XLogP of -2.90, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).