(3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid

C20H37BN2O7 — CID 157497108

IUPAC(3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](CCB(O)O)C[C@](C)(C(=O)O)C1
InChIInChI=1S/C20H37BN2O7/c1-13(2)9-15(22-18(27)30-19(3,4)5)16(24)23-11-14(7-8-21(28)29)10-20(6,12-23)17(25)26/h13-15,28-29H,7-12H2,1-6H3,(H,22,27)(H,25,26)/t14-,15-,20-/m0/s1
InChIKeyBXYSKXGAVZUWAP-AVYPCKFXSA-N
MW428.34 g/mol
LogP1.73
Rot. Bonds8

About (3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid

(3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid (PubChem CID 157497108) has the molecular formula C20H37BN2O7 and a molecular weight of 428.34 g/mol. Its IUPAC name is (3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
PubChem CID157497108
Molecular FormulaC20H37BN2O7
Molecular Weight428.34 g/mol
Exact Mass428.27
IUPAC Name(3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](CCB(O)O)C[C@](C)(C(=O)O)C1
InChIInChI=1S/C20H37BN2O7/c1-13(2)9-15(22-18(27)30-19(3,4)5)16(24)23-11-14(7-8-21(28)29)10-20(6,12-23)17(25)26/h13-15,28-29H,7-12H2,1-6H3,(H,22,27)(H,25,26)/t14-,15-,20-/m0/s1
InChIKeyBXYSKXGAVZUWAP-AVYPCKFXSA-N
XLogP1.73
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 51.73
H-Bond Donors ≤ 54
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 (3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid (CID 157497108) is (3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](CCB(O)O)C[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
The InChIKey is BXYSKXGAVZUWAP-AVYPCKFXSA-N. The full InChI is InChI=1S/C20H37BN2O7/c1-13(2)9-15(22-18(27)30-19(3,4)5)16(24)23-11-14(7-8-21(28)29)10-20(6,12-23)17(25)26/h13-15,28-29H,7-12H2,1-6H3,(H,22,27)(H,25,26)/t14-,15-,20-/m0/s1.
What are the key properties of (3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
(3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid has a molecular weight of 428.34 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2-boronoethyl)-3-methyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 157497108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).