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

C14H28BN3O5 — CID 151318691

IUPAC(3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H28BN3O5/c1-3-9(2)11(16)12(19)18-7-10(4-5-15(22)23)6-14(17,8-18)13(20)21/h9-11,22-23H,3-8,16-17H2,1-2H3,(H,20,21)/t9-,10-,11-,14+/m0/s1
InChIKeyOFZLZTLTCDQLGK-AYGWYOGXSA-N
MW329.21 g/mol
LogP-1.15
Rot. Bonds7

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

(3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (PubChem CID 151318691) has the molecular formula C14H28BN3O5 and a molecular weight of 329.21 g/mol. Its IUPAC name is (3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
PubChem CID151318691
Molecular FormulaC14H28BN3O5
Molecular Weight329.21 g/mol
Exact Mass329.21
IUPAC Name(3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H28BN3O5/c1-3-9(2)11(16)12(19)18-7-10(4-5-15(22)23)6-14(17,8-18)13(20)21/h9-11,22-23H,3-8,16-17H2,1-2H3,(H,20,21)/t9-,10-,11-,14+/m0/s1
InChIKeyOFZLZTLTCDQLGK-AYGWYOGXSA-N
XLogP-1.15
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 5-1.15
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

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CID 146723579
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CID 147109377
CID 147109377
CID 147256047
CID 147256047
CID 147665050
CID 147665050
CID 147988206
CID 147988206
CID 148409450
CID 148409450
CID 148568500
CID 148568500
CID 148578100
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CID 148952665
CID 148952665

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (CID 151318691) is (3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is CC[C@H](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,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The InChIKey is OFZLZTLTCDQLGK-AYGWYOGXSA-N. The full InChI is InChI=1S/C14H28BN3O5/c1-3-9(2)11(16)12(19)18-7-10(4-5-15(22)23)6-14(17,8-18)13(20)21/h9-11,22-23H,3-8,16-17H2,1-2H3,(H,20,21)/t9-,10-,11-,14+/m0/s1.
What are the key properties of (3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
(3R,5S)-3-amino-1-[(2S,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid has a molecular weight of 329.21 g/mol, XLogP of -1.15, 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,3S)-2-amino-3-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 151318691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).