(3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C13H23BN2O7 — CID 145304748

IUPAC(3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C13H23BN2O7/c15-10(3-4-11(17)18)12(19)16-6-8(2-1-5-14(22)23)9(7-16)13(20)21/h8-10,22-23H,1-7,15H2,(H,17,18)(H,20,21)/t8-,9+,10?/m0/s1
InChIKeyHVXCWJGJTBNKKQ-QIIDTADFSA-N
MW330.15 g/mol
LogP-1.41
Rot. Bonds9

About (3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 145304748) has the molecular formula C13H23BN2O7 and a molecular weight of 330.15 g/mol. Its IUPAC name is (3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID145304748
Molecular FormulaC13H23BN2O7
Molecular Weight330.15 g/mol
Exact Mass330.16
IUPAC Name(3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C13H23BN2O7/c15-10(3-4-11(17)18)12(19)16-6-8(2-1-5-14(22)23)9(7-16)13(20)21/h8-10,22-23H,1-7,15H2,(H,17,18)(H,20,21)/t8-,9+,10?/m0/s1
InChIKeyHVXCWJGJTBNKKQ-QIIDTADFSA-N
XLogP-1.41
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 147009421
1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 145304739
1-(2-amino-4-carboxybutanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 64889550
(3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 69052254
4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid
CID 142389909
(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 145304728
4-amino-5-(3-hydroxyazetidin-1-yl)-5-oxopentanoic acid
CID 107217500
(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid
CID 174011888
(3R,5S)-3-amino-1-[(2S)-2-amino-4-carboxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;(3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 161098779
1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 142606469
4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 77453645
4-amino-5-oxo-5-thiomorpholin-4-ylpentanoic acid
CID 64895022

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 145304748) is (3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC(CCC(=O)O)C(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HVXCWJGJTBNKKQ-QIIDTADFSA-N. The full InChI is InChI=1S/C13H23BN2O7/c15-10(3-4-11(17)18)12(19)16-6-8(2-1-5-14(22)23)9(7-16)13(20)21/h8-10,22-23H,1-7,15H2,(H,17,18)(H,20,21)/t8-,9+,10?/m0/s1.
What are the key properties of (3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 330.15 g/mol, XLogP of -1.41, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 145304748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).