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

C13H26BN3O5 — CID 149424236

IUPAC(3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H26BN3O5/c1-8(2)10(15)11(18)17-6-9(3-4-14(21)22)5-13(16,7-17)12(19)20/h8-10,21-22H,3-7,15-16H2,1-2H3,(H,19,20)/t9-,10-,13+/m0/s1
InChIKeyYTTYBAWLMIWBTG-OUJBWJOFSA-N
MW315.18 g/mol
LogP-1.54
Rot. Bonds6

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

(3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (PubChem CID 149424236) 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-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
PubChem CID149424236
Molecular FormulaC13H26BN3O5
Molecular Weight315.18 g/mol
Exact Mass315.20
IUPAC Name(3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H26BN3O5/c1-8(2)10(15)11(18)17-6-9(3-4-14(21)22)5-13(16,7-17)12(19)20/h8-10,21-22H,3-7,15-16H2,1-2H3,(H,19,20)/t9-,10-,13+/m0/s1
InChIKeyYTTYBAWLMIWBTG-OUJBWJOFSA-N
XLogP-1.54
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid
CID 148484605
(2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid
CID 162656048
(3R,5S)-3-amino-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 141723863
(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid
CID 146723579
Arginase inhibitor 7
CID 147109377
(3R,5S)-3-amino-1-[(2S)-2-amino-4-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 147256047
2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid
CID 147665050
(3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 147988206
(3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148409450
(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148568500
(3R,5S)-3-amino-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148578100
(3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148952665

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (CID 149424236) is (3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is CC(C)[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-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The InChIKey is YTTYBAWLMIWBTG-OUJBWJOFSA-N. The full InChI is InChI=1S/C13H26BN3O5/c1-8(2)10(15)11(18)17-6-9(3-4-14(21)22)5-13(16,7-17)12(19)20/h8-10,21-22H,3-7,15-16H2,1-2H3,(H,19,20)/t9-,10-,13+/m0/s1.
What are the key properties of (3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
(3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid has a molecular weight of 315.18 g/mol, XLogP of -1.54, 6 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-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 149424236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).