(2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

C13H26BN3O5 — CID 148829687

IUPAC(2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C13H26BN3O5/c1-2-10(15)11(18)17-9-7-13(12(19)20,16-8-9)5-3-4-6-14(21)22/h9-10,16,21-22H,2-8,15H2,1H3,(H,17,18)(H,19,20)/t9-,10+,13-/m1/s1
InChIKeyOTKTZWRXLHMSBL-GBIKHYSHSA-N
MW315.18 g/mol
LogP-1.33
Rot. Bonds9

About (2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

(2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 148829687) has the molecular formula C13H26BN3O5 and a molecular weight of 315.18 g/mol. Its IUPAC name is (2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
PubChem CID148829687
Molecular FormulaC13H26BN3O5
Molecular Weight315.18 g/mol
Exact Mass315.20
IUPAC Name(2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C13H26BN3O5/c1-2-10(15)11(18)17-9-7-13(12(19)20,16-8-9)5-3-4-6-14(21)22/h9-10,16,21-22H,2-8,15H2,1H3,(H,17,18)(H,19,20)/t9-,10+,13-/m1/s1
InChIKeyOTKTZWRXLHMSBL-GBIKHYSHSA-N
XLogP-1.33
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.18
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 153335136
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
CID 175868953
(2S,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845990
trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
CID 164994753
2-amino-N-(thian-4-yl)butanamide
CID 115734007
(3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
CID 174156582
(2S)-2-amino-N-(thian-4-yl)butanamide;hydrochloride
CID 119313238
(2R)-2-amino-N-piperidin-3-ylbutanamide
CID 131134417
cis-(1R,3S)-3-(2-aminobutanoylamino)cyclopentane-1-carboxylic acid
CID 106322701
(2S,4S)-4-fluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid
CID 174165253
trans-(1R,3S)-3-amino-1-(4-boronobutyl)cyclopentane-1-carboxylic acid
CID 158364506
2-amino-N-[1-(2-methylpropanoyl)piperidin-4-yl]butanamide
CID 43711887

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (CID 148829687) is (2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is CC[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1.
What is the InChIKey of (2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OTKTZWRXLHMSBL-GBIKHYSHSA-N. The full InChI is InChI=1S/C13H26BN3O5/c1-2-10(15)11(18)17-9-7-13(12(19)20,16-8-9)5-3-4-6-14(21)22/h9-10,16,21-22H,2-8,15H2,1H3,(H,17,18)(H,19,20)/t9-,10+,13-/m1/s1.
What are the key properties of (2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 315.18 g/mol, XLogP of -1.33, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 148829687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).