(2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid

C15H30BN3O5 — CID 154674915

IUPAC(2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C15H30BN3O5/c1-10(2)12(17)13(20)19-11-5-8-18-15(9-11,14(21)22)6-3-4-7-16(23)24/h10-12,18,23-24H,3-9,17H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-,15+/m0/s1
InChIKeyLYMTVASYYCLIRY-SLEUVZQESA-N
MW343.23 g/mol
LogP-0.70
Rot. Bonds9

About (2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid

(2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid (PubChem CID 154674915) has the molecular formula C15H30BN3O5 and a molecular weight of 343.23 g/mol. Its IUPAC name is (2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
PubChem CID154674915
Molecular FormulaC15H30BN3O5
Molecular Weight343.23 g/mol
Exact Mass343.23
IUPAC Name(2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C15H30BN3O5/c1-10(2)12(17)13(20)19-11-5-8-18-15(9-11,14(21)22)6-3-4-7-16(23)24/h10-12,18,23-24H,3-9,17H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-,15+/m0/s1
InChIKeyLYMTVASYYCLIRY-SLEUVZQESA-N
XLogP-0.70
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid (CID 154674915) is (2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid is CC(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1.
What is the InChIKey of (2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid?
The InChIKey is LYMTVASYYCLIRY-SLEUVZQESA-N. The full InChI is InChI=1S/C15H30BN3O5/c1-10(2)12(17)13(20)19-11-5-8-18-15(9-11,14(21)22)6-3-4-7-16(23)24/h10-12,18,23-24H,3-9,17H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-,15+/m0/s1.
What are the key properties of (2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid?
(2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid has a molecular weight of 343.23 g/mol, XLogP of -0.70, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 154674915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).