2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid

C20H31BN2O4 — CID 151677191

IUPAC2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(C2CCc3ccccc3C2)C1
InChIInChI=1S/C20H31BN2O4/c22-20(19(24)25,10-3-4-11-21(26)27)17-9-12-23(14-17)18-8-7-15-5-1-2-6-16(15)13-18/h1-2,5-6,17-18,26-27H,3-4,7-14,22H2,(H,24,25)
InChIKeyQZTQLIKUZOCOAP-UHFFFAOYSA-N
MW374.29 g/mol
LogP1.29
Rot. Bonds8

About 2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid

2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid (PubChem CID 151677191) has the molecular formula C20H31BN2O4 and a molecular weight of 374.29 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid
PubChem CID151677191
Molecular FormulaC20H31BN2O4
Molecular Weight374.29 g/mol
Exact Mass374.24
IUPAC Name2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(C2CCc3ccccc3C2)C1
InChIInChI=1S/C20H31BN2O4/c22-20(19(24)25,10-3-4-11-21(26)27)17-9-12-23(14-17)18-8-7-15-5-1-2-6-16(15)13-18/h1-2,5-6,17-18,26-27H,3-4,7-14,22H2,(H,24,25)
InChIKeyQZTQLIKUZOCOAP-UHFFFAOYSA-N
XLogP1.29
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid (CID 151677191) is 2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(C2CCc3ccccc3C2)C1.
What is the InChIKey of 2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid?
The InChIKey is QZTQLIKUZOCOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O4/c22-20(19(24)25,10-3-4-11-21(26)27)17-9-12-23(14-17)18-8-7-15-5-1-2-6-16(15)13-18/h1-2,5-6,17-18,26-27H,3-4,7-14,22H2,(H,24,25).
What are the key properties of 2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid?
2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid has a molecular weight of 374.29 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid is sourced from PubChem (CID 151677191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).