(3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid

C13H26BN3O5 — CID 150590795

IUPAC(3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESCCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H26BN3O5/c1-2-3-10(15)11(18)17-7-9(4-5-14(21)22)6-13(16,8-17)12(19)20/h9-10,21-22H,2-8,15-16H2,1H3,(H,19,20)/t9-,10-,13+/m0/s1
InChIKeyIPVDBMOZTUUERV-OUJBWJOFSA-N
MW315.18 g/mol
LogP-1.39
Rot. Bonds7

About (3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid

(3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (PubChem CID 150590795) has the molecular formula C13H26BN3O5 and a molecular weight of 315.18 g/mol. Its IUPAC name is (3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
PubChem CID150590795
Molecular FormulaC13H26BN3O5
Molecular Weight315.18 g/mol
Exact Mass315.20
IUPAC Name(3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESCCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H26BN3O5/c1-2-3-10(15)11(18)17-7-9(4-5-14(21)22)6-13(16,8-17)12(19)20/h9-10,21-22H,2-8,15-16H2,1H3,(H,19,20)/t9-,10-,13+/m0/s1
InChIKeyIPVDBMOZTUUERV-OUJBWJOFSA-N
XLogP-1.39
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (CID 150590795) is (3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is CCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The InChIKey is IPVDBMOZTUUERV-OUJBWJOFSA-N. The full InChI is InChI=1S/C13H26BN3O5/c1-2-3-10(15)11(18)17-7-9(4-5-14(21)22)6-13(16,8-17)12(19)20/h9-10,21-22H,2-8,15-16H2,1H3,(H,19,20)/t9-,10-,13+/m0/s1.
What are the key properties of (3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
(3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid has a molecular weight of 315.18 g/mol, XLogP of -1.39, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-amino-1-[(2S)-2-aminopentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 150590795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).