1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

C12H24BN3O5 — CID 175463747

IUPAC1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)NN1CCCC1(CCCCB(O)O)C(=O)O
InChIInChI=1S/C12H24BN3O5/c1-9(14)10(17)15-16-8-4-6-12(16,11(18)19)5-2-3-7-13(20)21/h9,20-21H,2-8,14H2,1H3,(H,15,17)(H,18,19)/t9-,12?/m0/s1
InChIKeyOWKFZGDHTDRMET-QHGLUPRGSA-N
MW301.15 g/mol
LogP-1.07
Rot. Bonds8

About 1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 175463747) has the molecular formula C12H24BN3O5 and a molecular weight of 301.15 g/mol. Its IUPAC name is 1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
PubChem CID175463747
Molecular FormulaC12H24BN3O5
Molecular Weight301.15 g/mol
Exact Mass301.18
IUPAC Name1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)NN1CCCC1(CCCCB(O)O)C(=O)O
InChIInChI=1S/C12H24BN3O5/c1-9(14)10(17)15-16-8-4-6-12(16,11(18)19)5-2-3-7-13(20)21/h9,20-21H,2-8,14H2,1H3,(H,15,17)(H,18,19)/t9-,12?/m0/s1
InChIKeyOWKFZGDHTDRMET-QHGLUPRGSA-N
XLogP-1.07
TPSA136.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
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

trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
CID 164994753
1-(3-aminobutanoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976097
(3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
CID 174156552
(2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylic acid
CID 68708136
1-[(2R)-2-amino-3,3-dimethylbutanoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 113353589
2-hexyl-1-methylpyrrolidine-2-carboxylic acid
CID 68621509
(2R)-2-[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]ethyl]pyrrolidine-1,2-dicarboxylic acid
CID 67916668
(3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 167614263
1-[4-(propan-2-ylamino)butanoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106976023
(3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
CID 174156613
2-ethyl-1-[1-(ethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 83070935
1-(1-amino-1-oxopropan-2-yl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978795

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (CID 175463747) is 1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is C[C@H](N)C(=O)NN1CCCC1(CCCCB(O)O)C(=O)O.
What is the InChIKey of 1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OWKFZGDHTDRMET-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H24BN3O5/c1-9(14)10(17)15-16-8-4-6-12(16,11(18)19)5-2-3-7-13(20)21/h9,20-21H,2-8,14H2,1H3,(H,15,17)(H,18,19)/t9-,12?/m0/s1.
What are the key properties of 1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 301.15 g/mol, XLogP of -1.07, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175463747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).