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

C15H30BN3O5 — CID 153335136

IUPAC(2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C15H30BN3O5/c1-10(2)7-12(17)13(20)19-11-8-15(14(21)22,18-9-11)5-3-4-6-16(23)24/h10-12,18,23-24H,3-9,17H2,1-2H3,(H,19,20)(H,21,22)/t11-,12+,15-/m1/s1
InChIKeyXGKVTSAMECHADS-TYNCELHUSA-N
MW343.23 g/mol
LogP-0.70
Rot. Bonds10

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

(2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 153335136) has the molecular formula C15H30BN3O5 and a molecular weight of 343.23 g/mol. Its IUPAC name is (2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
PubChem CID153335136
Molecular FormulaC15H30BN3O5
Molecular Weight343.23 g/mol
Exact Mass343.23
IUPAC Name(2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C15H30BN3O5/c1-10(2)7-12(17)13(20)19-11-8-15(14(21)22,18-9-11)5-3-4-6-16(23)24/h10-12,18,23-24H,3-9,17H2,1-2H3,(H,19,20)(H,21,22)/t11-,12+,15-/m1/s1
InChIKeyXGKVTSAMECHADS-TYNCELHUSA-N
XLogP-0.70
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.23
LogP ≤ 5-0.70
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'}

Analyze (2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
CID 175868953
(2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 148829687
(2S,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845990
(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845994
(2S)-2-amino-4-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pentanamide
CID 61247695
(2R)-2-amino-4-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pentanamide
CID 104903249
2-amino-4-methyl-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 112639937
2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 66832567
trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
CID 164994753
(2R)-2-amino-4-methyl-N-(5-oxopyrrolidin-3-yl)pentanamide
CID 106187627
2-amino-4-methyl-N-(oxan-4-yl)pentanamide
CID 43610149
cis-(1R,3S)-3-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopentane-1-carboxylic acid
CID 114173473

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (CID 153335136) is (2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is CC(C)C[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-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XGKVTSAMECHADS-TYNCELHUSA-N. The full InChI is InChI=1S/C15H30BN3O5/c1-10(2)7-12(17)13(20)19-11-8-15(14(21)22,18-9-11)5-3-4-6-16(23)24/h10-12,18,23-24H,3-9,17H2,1-2H3,(H,19,20)(H,21,22)/t11-,12+,15-/m1/s1.
What are the key properties of (2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 343.23 g/mol, XLogP of -0.70, 10 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-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 153335136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).